[3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-5-ethenyl-2,3-dihydro-1H-cyclopenta[b]indol-7-yl]methanesulfinate;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-6-yl]acetic acid;2-[5-(2,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-phenylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid

C123H117Cl5N11O24S11- — CID 157368335

About [3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-5-ethenyl-2,3-dihydro-1H-cyclopenta[b]indol-7-yl]methanesulfinate;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-6-yl]acetic acid;2-[5-(2,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-phenylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid

[3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-5-ethenyl-2,3-dihydro-1H-cyclopenta[b]indol-7-yl]methanesulfinate;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-6-yl]acetic acid;2-[5-(2,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-phenylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid (PubChem CID 157368335) has the molecular formula C123H117Cl5N11O24S11- and a molecular weight of 2663.34 g/mol. Its IUPAC name is [3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-5-ethenyl-2,3-dihydro-1H-cyclopenta[b]indol-7-yl]methanesulfinate;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-6-yl]acetic acid;2-[5-(2,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-phenylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid.

Molecular Properties

• Compound Name: [3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-5-ethenyl-2,3-dihydro-1H-cyclopenta[b]indol-7-yl]methanesulfinate;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-6-yl]acetic acid;2-[5-(2,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-phenylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid
• PubChem CID: 157368335
• Molecular Formula: C123H117Cl5N11O24S11-
• Molecular Weight: 2663.34 g/mol
• Exact Mass: 2658.36
• IUPAC Name: [3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-5-ethenyl-2,3-dihydro-1H-cyclopenta[b]indol-7-yl]methanesulfinate;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-6-yl]acetic acid;2-[5-(2,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-phenylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid
• SMILES: C=Cc1cc(CS(=O)[O-])cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CC3.CS(=O)(=O)c1ccnc2c1c(Sc1ccc(Cl)cc1Cl)c1n2CCCC1CC(=O)O.CS(=O)(=O)c1ccnc2c1c(Sc1ccccc1)c1n2CCCC1CC(=O)O.CS(=O)(=O)c1cncc2c1c(Sc1ccc(Cl)cc1)c1n2CCCC1CC(=O)O.CS(=O)(=O)c1nccc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O.Cc1ccc(Sc2c3n(c4nccc(S(C)(=O)=O)c24)CCCC3CC(=O)O)cc1
• InChI: InChI=1S/C23H22ClNO4S.C21H22N2O4S2.C20H18Cl2N2O4S2.C20H19ClN2O4S2.C20H20N2O4S2.C19H17ClN2O4S2/c1-2-16-9-15(13-30(28)29)10-20-19-8-5-17(11-21(26)27)23(19)25(22(16)20)12-14-3-6-18(24)7-4-14;1-13-5-7-15(8-6-13)28-20-18-16(29(2,26)27)9-10-22-21(18)23-11-3-4-14(19(20)23)12-17(24)25;1-30(27,28)15-6-7-23-20-17(15)19(29-14-5-4-12(21)10-13(14)22)18-11(9-16(25)26)3-2-8-24(18)20;1-29(26,27)16-11-22-10-15-18(16)20(28-14-6-4-13(21)5-7-14)19-12(9-17(24)25)3-2-8-23(15)19;1-28(25,26)15-9-10-21-20-17(15)19(27-14-7-3-2-4-8-14)18-13(12-16(23)24)6-5-11-22(18)20;1-28(25,26)19-16-14(6-8-21-19)22-9-7-11(10-15(23)24)17(22)18(16)27-13-4-2-12(20)3-5-13/h2-4,6-7,9-10,17H,1,5,8,11-13H2,(H,26,27)(H,28,29);5-10,14H,3-4,11-12H2,1-2H3,(H,24,25);4-7,10-11H,2-3,8-9H2,1H3,(H,25,26);4-7,10-12H,2-3,8-9H2,1H3,(H,24,25);2-4,7-10,13H,5-6,11-12H2,1H3,(H,23,24);2-6,8,11H,7,9-10H2,1H3,(H,23,24)/p-1
• InChIKey: PCFBSERHXXADAW-UHFFFAOYSA-M
• XLogP: 27.12
• TPSA: 528.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 32
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2663.34
LogP ≤ 5	27.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-5-ethenyl-2,3-dihydro-1H-cyclopenta[b]indol-7-yl]methanesulfinate;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-6-yl]acetic acid;2-[5-(2,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-phenylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid?

The IUPAC name of [3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-5-ethenyl-2,3-dihydro-1H-cyclopenta[b]indol-7-yl]methanesulfinate;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-6-yl]acetic acid;2-[5-(2,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-phenylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid (CID 157368335) is [3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-5-ethenyl-2,3-dihydro-1H-cyclopenta[b]indol-7-yl]methanesulfinate;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-6-yl]acetic acid;2-[5-(2,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-phenylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid.

What is the SMILES notation for [3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-5-ethenyl-2,3-dihydro-1H-cyclopenta[b]indol-7-yl]methanesulfinate;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-6-yl]acetic acid;2-[5-(2,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-phenylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid?

The canonical SMILES for [3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-5-ethenyl-2,3-dihydro-1H-cyclopenta[b]indol-7-yl]methanesulfinate;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-6-yl]acetic acid;2-[5-(2,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-phenylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid is C=Cc1cc(CS(=O)[O-])cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CC3.CS(=O)(=O)c1ccnc2c1c(Sc1ccc(Cl)cc1Cl)c1n2CCCC1CC(=O)O.CS(=O)(=O)c1ccnc2c1c(Sc1ccccc1)c1n2CCCC1CC(=O)O.CS(=O)(=O)c1cncc2c1c(Sc1ccc(Cl)cc1)c1n2CCCC1CC(=O)O.CS(=O)(=O)c1nccc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O.Cc1ccc(Sc2c3n(c4nccc(S(C)(=O)=O)c24)CCCC3CC(=O)O)cc1.

What is the InChIKey of [3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-5-ethenyl-2,3-dihydro-1H-cyclopenta[b]indol-7-yl]methanesulfinate;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-6-yl]acetic acid;2-[5-(2,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-phenylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid?

The InChIKey is PCFBSERHXXADAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22ClNO4S.C21H22N2O4S2.C20H18Cl2N2O4S2.C20H19ClN2O4S2.C20H20N2O4S2.C19H17ClN2O4S2/c1-2-16-9-15(13-30(28)29)10-20-19-8-5-17(11-21(26)27)23(19)25(22(16)20)12-14-3-6-18(24)7-4-14;1-13-5-7-15(8-6-13)28-20-18-16(29(2,26)27)9-10-22-21(18)23-11-3-4-14(19(20)23)12-17(24)25;1-30(27,28)15-6-7-23-20-17(15)19(29-14-5-4-12(21)10-13(14)22)18-11(9-16(25)26)3-2-8-24(18)20;1-29(26,27)16-11-22-10-15-18(16)20(28-14-6-4-13(21)5-7-14)19-12(9-17(24)25)3-2-8-23(15)19;1-28(25,26)15-9-10-21-20-17(15)19(27-14-7-3-2-4-8-14)18-13(12-16(23)24)6-5-11-22(18)20;1-28(25,26)19-16-14(6-8-21-19)22-9-7-11(10-15(23)24)17(22)18(16)27-13-4-2-12(20)3-5-13/h2-4,6-7,9-10,17H,1,5,8,11-13H2,(H,26,27)(H,28,29);5-10,14H,3-4,11-12H2,1-2H3,(H,24,25);4-7,10-11H,2-3,8-9H2,1H3,(H,25,26);4-7,10-12H,2-3,8-9H2,1H3,(H,24,25);2-4,7-10,13H,5-6,11-12H2,1H3,(H,23,24);2-6,8,11H,7,9-10H2,1H3,(H,23,24)/p-1.

What are the key properties of [3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-5-ethenyl-2,3-dihydro-1H-cyclopenta[b]indol-7-yl]methanesulfinate;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-6-yl]acetic acid;2-[5-(2,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-phenylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid?

[3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-5-ethenyl-2,3-dihydro-1H-cyclopenta[b]indol-7-yl]methanesulfinate;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-6-yl]acetic acid;2-[5-(2,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-phenylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid has a molecular weight of 2663.34 g/mol, XLogP of 27.12, 32 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(carboxymethyl)-4-[(4-chlorophenyl)methyl]-5-ethenyl-2,3-dihydro-1H-cyclopenta[b]indol-7-yl]methanesulfinate;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-6-yl]acetic acid;2-[5-(2,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-phenylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid is sourced from PubChem (CID 157368335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).