2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methyl-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-methyl-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-[5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-yl]acetic acid;bis(sulfur dioxide)

C132H130Cl7FN7O22S6+ — CID 158763113

About 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methyl-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-methyl-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-[5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-yl]acetic acid;bis(sulfur dioxide)

2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methyl-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-methyl-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-[5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-yl]acetic acid;bis(sulfur dioxide) (PubChem CID 158763113) 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-methyl-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-methyl-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-[5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-yl]acetic acid;bis(sulfur dioxide).

Molecular Properties

• Compound Name: 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methyl-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-methyl-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-[5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-yl]acetic acid;bis(sulfur dioxide)
• PubChem CID: 158763113
• Molecular Formula: C132H130Cl7FN7O22S6+
• Molecular Weight: 2626.09 g/mol
• Exact Mass: 2620.54
• IUPAC Name: 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methyl-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-methyl-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-[5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-yl]acetic acid;bis(sulfur dioxide)
• SMILES: CC(=O)c1cc(C)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3.CC(C)c1nccc2c1C(Sc1ccc(Cl)c(Cl)c1)C1=[N+]2CCC1CC(=O)O.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.Cc1cc(C(C)O)c2c(c1)c1c(n2Cc2ccc(Cl)cc2)[C@@H](CC(=O)O)CC1.O=S=O.O=S=O
• InChI: InChI=1S/C23H24ClNO3.C23H22ClNO3.2C22H22ClNO3S.C21H20Cl2N2O2S.C21H19ClFNO4S.2O2S/c2*1-13-9-19(14(2)26)23-20(10-13)18-8-5-16(11-21(27)28)22(18)25(23)12-15-3-6-17(24)7-4-15;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;2*1-3-2/h3-4,6-7,9-10,14,16,26H,5,8,11-12H2,1-2H3,(H,27,28);3-4,6-7,9-10,16H,5,8,11-12H2,1-2H3,(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/t14?,16-;16-;15-,28+;15-,28-;;13-;;/m1111.1../s1
• InChIKey: QUUDNYVCVNSKNF-SGHWKOCWSA-O
• XLogP: 29.51
• TPSA: 438.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2626.09
LogP ≤ 5	29.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methyl-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-methyl-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-[5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-yl]acetic acid;bis(sulfur dioxide)?

The IUPAC name of 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methyl-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-methyl-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-[5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-yl]acetic acid;bis(sulfur dioxide) (CID 158763113) is 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methyl-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-methyl-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-[5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-yl]acetic acid;bis(sulfur dioxide).

What is the SMILES notation for 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methyl-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-methyl-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-[5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-yl]acetic acid;bis(sulfur dioxide)?

The canonical SMILES for 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methyl-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-methyl-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-[5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-yl]acetic acid;bis(sulfur dioxide) is CC(=O)c1cc(C)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3.CC(C)c1nccc2c1C(Sc1ccc(Cl)c(Cl)c1)C1=[N+]2CCC1CC(=O)O.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.Cc1cc(C(C)O)c2c(c1)c1c(n2Cc2ccc(Cl)cc2)[C@@H](CC(=O)O)CC1.O=S=O.O=S=O.

What is the InChIKey of 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methyl-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-methyl-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-[5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-yl]acetic acid;bis(sulfur dioxide)?

The InChIKey is QUUDNYVCVNSKNF-SGHWKOCWSA-O. The full InChI is InChI=1S/C23H24ClNO3.C23H22ClNO3.2C22H22ClNO3S.C21H20Cl2N2O2S.C21H19ClFNO4S.2O2S/c2*1-13-9-19(14(2)26)23-20(10-13)18-8-5-16(11-21(27)28)22(18)25(23)12-15-3-6-17(24)7-4-15;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;2*1-3-2/h3-4,6-7,9-10,14,16,26H,5,8,11-12H2,1-2H3,(H,27,28);3-4,6-7,9-10,16H,5,8,11-12H2,1-2H3,(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/t14?,16-;16-;15-,28+;15-,28-;;13-;;/m1111.1../s1.

What are the key properties of 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methyl-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-methyl-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-[5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-yl]acetic acid;bis(sulfur dioxide)?

2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methyl-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-methyl-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-[5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-yl]acetic acid;bis(sulfur dioxide) has a molecular weight of 2626.09 g/mol, XLogP of 29.51, 30 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-5-acetyl-4-[(4-chlorophenyl)methyl]-7-methyl-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-methyl-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-[5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-e]pyrrolizin-9-ium-6-yl]acetic acid;bis(sulfur dioxide) is sourced from PubChem (CID 158763113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).