2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-5-(1-hydroxyethyl)-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(S)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(R)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[7-(3,4-dichlorophenyl)sulfanyl-9-propan-2-yl-7,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-yl]acetic acid

C132H129Cl7FN7O22S6 — CID 159583591

About 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-5-(1-hydroxyethyl)-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(S)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(R)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[7-(3,4-dichlorophenyl)sulfanyl-9-propan-2-yl-7,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-yl]acetic acid

2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-5-(1-hydroxyethyl)-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(S)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(R)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[7-(3,4-dichlorophenyl)sulfanyl-9-propan-2-yl-7,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-yl]acetic acid (PubChem CID 159583591) has the molecular formula C132H129Cl7FN7O22S6 and a molecular weight of 2625.08 g/mol. Its IUPAC name is 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-5-(1-hydroxyethyl)-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(S)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(R)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[7-(3,4-dichlorophenyl)sulfanyl-9-propan-2-yl-7,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-5-(1-hydroxyethyl)-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(S)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(R)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[7-(3,4-dichlorophenyl)sulfanyl-9-propan-2-yl-7,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-yl]acetic acid
• PubChem CID: 159583591
• Molecular Formula: C132H129Cl7FN7O22S6
• Molecular Weight: 2625.08 g/mol
• Exact Mass: 2619.53
• IUPAC Name: 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-5-(1-hydroxyethyl)-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(S)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(R)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[7-(3,4-dichlorophenyl)sulfanyl-9-propan-2-yl-7,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-yl]acetic acid
• SMILES: CC(C)c1nccc2c3c(n(Sc4ccc(Cl)c(Cl)c4)c12)C(CC(=O)O)CC3.COOSc1cc(C(C)=O)c2c(c1)c1c(n2Cc2ccc(Cl)cc2)[C@@H](CC(=O)O)CC1.COOSc1cc(C(C)O)c2c(c1)c1c(n2Cc2ccc(Cl)cc2)[C@@H](CC(=O)O)CC1.CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3.C[S@@](=O)c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CCC3.C[S@](=O)c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CCC3
• InChI: InChI=1S/C23H24ClNO5S.C23H22ClNO5S.2C22H22ClNO3S.C21H20Cl2N2O2S.C21H19ClFNO4S/c2*1-13(26)19-10-17(31-30-29-2)11-20-18-8-5-15(9-21(27)28)22(18)25(23(19)20)12-14-3-6-16(24)7-4-14;2*1-28(27)19-7-3-6-18-17-5-2-4-15(12-20(25)26)21(17)24(22(18)19)13-14-8-10-16(23)11-9-14;1-11(2)19-21-15(7-8-24-19)14-5-3-12(9-18(26)27)20(14)25(21)28-13-4-6-16(22)17(23)10-13;1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h3-4,6-7,10-11,13,15,26H,5,8-9,12H2,1-2H3,(H,27,28);3-4,6-7,10-11,15H,5,8-9,12H2,1-2H3,(H,27,28);2*3,6-11,15H,2,4-5,12-13H2,1H3,(H,25,26);4,6-8,10-12H,3,5,9H2,1-2H3,(H,26,27);2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)/t13?,15-;15-;15-,28+;15-,28-;;13-/m1111.1/s1
• InChIKey: MJIDSCUFNWRHRA-WNJVQDTBSA-N
• XLogP: 31.99
• TPSA: 408.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 36
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2625.08
LogP ≤ 5	31.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-5-(1-hydroxyethyl)-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(S)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(R)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[7-(3,4-dichlorophenyl)sulfanyl-9-propan-2-yl-7,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-yl]acetic acid?

The IUPAC name of 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-5-(1-hydroxyethyl)-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(S)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(R)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[7-(3,4-dichlorophenyl)sulfanyl-9-propan-2-yl-7,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-yl]acetic acid (CID 159583591) is 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-5-(1-hydroxyethyl)-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(S)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(R)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[7-(3,4-dichlorophenyl)sulfanyl-9-propan-2-yl-7,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-yl]acetic acid.

What is the SMILES notation for 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-5-(1-hydroxyethyl)-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(S)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(R)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[7-(3,4-dichlorophenyl)sulfanyl-9-propan-2-yl-7,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-yl]acetic acid?

The canonical SMILES for 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-5-(1-hydroxyethyl)-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(S)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(R)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[7-(3,4-dichlorophenyl)sulfanyl-9-propan-2-yl-7,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-yl]acetic acid is CC(C)c1nccc2c3c(n(Sc4ccc(Cl)c(Cl)c4)c12)C(CC(=O)O)CC3.COOSc1cc(C(C)=O)c2c(c1)c1c(n2Cc2ccc(Cl)cc2)[C@@H](CC(=O)O)CC1.COOSc1cc(C(C)O)c2c(c1)c1c(n2Cc2ccc(Cl)cc2)[C@@H](CC(=O)O)CC1.CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3.C[S@@](=O)c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CCC3.C[S@](=O)c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CCC3.

What is the InChIKey of 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-5-(1-hydroxyethyl)-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(S)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(R)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[7-(3,4-dichlorophenyl)sulfanyl-9-propan-2-yl-7,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-yl]acetic acid?

The InChIKey is MJIDSCUFNWRHRA-WNJVQDTBSA-N. The full InChI is InChI=1S/C23H24ClNO5S.C23H22ClNO5S.2C22H22ClNO3S.C21H20Cl2N2O2S.C21H19ClFNO4S/c2*1-13(26)19-10-17(31-30-29-2)11-20-18-8-5-15(9-21(27)28)22(18)25(23(19)20)12-14-3-6-16(24)7-4-14;2*1-28(27)19-7-3-6-18-17-5-2-4-15(12-20(25)26)21(17)24(22(18)19)13-14-8-10-16(23)11-9-14;1-11(2)19-21-15(7-8-24-19)14-5-3-12(9-18(26)27)20(14)25(21)28-13-4-6-16(22)17(23)10-13;1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h3-4,6-7,10-11,13,15,26H,5,8-9,12H2,1-2H3,(H,27,28);3-4,6-7,10-11,15H,5,8-9,12H2,1-2H3,(H,27,28);2*3,6-11,15H,2,4-5,12-13H2,1H3,(H,25,26);4,6-8,10-12H,3,5,9H2,1-2H3,(H,26,27);2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)/t13?,15-;15-;15-,28+;15-,28-;;13-/m1111.1/s1.

What are the key properties of 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-5-(1-hydroxyethyl)-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(S)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(R)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[7-(3,4-dichlorophenyl)sulfanyl-9-propan-2-yl-7,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-yl]acetic acid?

2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-5-(1-hydroxyethyl)-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(S)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(R)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[7-(3,4-dichlorophenyl)sulfanyl-9-propan-2-yl-7,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-yl]acetic acid has a molecular weight of 2625.08 g/mol, XLogP of 31.99, 36 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(3R)-4-[(4-chlorophenyl)methyl]-5-(1-hydroxyethyl)-7-methylperoxysulfanyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(S)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(R)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid;2-[7-(3,4-dichlorophenyl)sulfanyl-9-propan-2-yl-7,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-yl]acetic acid is sourced from PubChem (CID 159583591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).