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-[(6R)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-yl]acetic acid

C132H130Cl7FN7O22S6+ — CID 159265106

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-[(6R)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-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-[(6R)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-yl]acetic acid (PubChem CID 159265106) has the molecular formula C132H130Cl7FN7O22S6+ and a molecular weight of 2626.09 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-[(6R)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-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-[(6R)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-yl]acetic acid
• PubChem CID: 159265106
• Molecular Formula: C132H130Cl7FN7O22S6+
• Molecular Weight: 2626.09 g/mol
• Exact Mass: 2620.54
• 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-[(6R)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-yl]acetic acid
• SMILES: CC(C)c1nccc2c1C(Sc1ccc(Cl)c(Cl)c1)C1=[N+]2CC[C@@H]1CC(=O)O.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)19-18-16(5-7-24-19)25-8-6-12(9-17(26)27)20(25)21(18)28-13-3-4-14(22)15(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);3-5,7,10-12,21H,6,8-9H2,1-2H3;2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)/p+1/t13?,15-;15-;15-,28+;15-,28-;12-,21?;13-/m111111/s1
• InChIKey: BLOOVDQSTQCHPO-FPBKGQHTSA-O
• XLogP: 31.40
• TPSA: 406.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 36
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2626.09
LogP ≤ 5	31.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-[(6R)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-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-[(6R)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-yl]acetic acid (CID 159265106) 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-[(6R)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-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-[(6R)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-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-[(6R)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-yl]acetic acid is CC(C)c1nccc2c1C(Sc1ccc(Cl)c(Cl)c1)C1=[N+]2CC[C@@H]1CC(=O)O.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-[(6R)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-yl]acetic acid?

The InChIKey is BLOOVDQSTQCHPO-FPBKGQHTSA-O. 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)19-18-16(5-7-24-19)25-8-6-12(9-17(26)27)20(25)21(18)28-13-3-4-14(22)15(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);3-5,7,10-12,21H,6,8-9H2,1-2H3;2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)/p+1/t13?,15-;15-;15-,28+;15-,28-;12-,21?;13-/m111111/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-[(6R)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-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-[(6R)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-yl]acetic acid has a molecular weight of 2626.09 g/mol, XLogP of 31.40, 36 rotatable bonds, 7 hydrogen bond donors, and 25 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-[(6R)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-yl]acetic acid is sourced from PubChem (CID 159265106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).