2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[2,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid

C119H108BrCl7N12O23S11 — CID 161403155

About 2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[2,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid

2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[2,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid (PubChem CID 161403155) has the molecular formula C119H108BrCl7N12O23S11 and a molecular weight of 2755.05 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[2,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[2,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
• PubChem CID: 161403155
• Molecular Formula: C119H108BrCl7N12O23S11
• Molecular Weight: 2755.05 g/mol
• Exact Mass: 2748.16
• IUPAC Name: 2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[2,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
• SMILES: CS(=O)(=O)c1ccnc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCCC1CC(=O)O.CS(=O)(=O)c1ccnc2c1c(Sc1ccc(Br)cc1)c1n2CCCC1CC(=O)O.CS(=O)(=O)c1ccnc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCC1CC(=O)O.CS(=O)(=O)c1ccnc2c1c(Sc1ccc(Cl)cc1)c1n2CCCC1CC(=O)O.CS(=O)(=O)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCC1CC(=O)O.CSc1ccnc2c1c(Sc1ccc(Cl)cc1)c1n2CCCC1CC(=O)O
• InChI: InChI=1S/C21H19ClN2O5S.C20H19BrN2O4S2.C20H19ClN2O4S2.C20H19ClN2O2S2.2C19H16Cl2N2O4S2/c1-30(28,29)15-8-9-23-21-17(15)18(20(27)12-4-6-14(22)7-5-12)19-13(11-16(25)26)3-2-10-24(19)21;2*1-29(26,27)15-8-9-22-20-17(15)19(28-14-6-4-13(21)5-7-14)18-12(11-16(24)25)3-2-10-23(18)20;1-26-15-8-9-22-20-17(15)19(27-14-6-4-13(21)5-7-14)18-12(11-16(24)25)3-2-10-23(18)20;1-29(26,27)14-4-6-22-19-16(14)18(28-11-2-3-12(20)13(21)9-11)17-10(8-15(24)25)5-7-23(17)19;1-29(26,27)19-16-14(4-6-22-19)23-7-5-10(8-15(24)25)17(23)18(16)28-11-2-3-12(20)13(21)9-11/h4-9,13H,2-3,10-11H2,1H3,(H,25,26);2*4-9,12H,2-3,10-11H2,1H3,(H,24,25);4-9,12H,2-3,10-11H2,1H3,(H,24,25);2*2-4,6,9-10H,5,7-8H2,1H3,(H,24,25)
• InChIKey: VUMNLHHNRBWXRR-UHFFFAOYSA-N
• XLogP: 28.61
• TPSA: 518.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2755.05
LogP ≤ 5	28.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[2,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?

The IUPAC name of 2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[2,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid (CID 161403155) is 2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[2,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid.

What is the SMILES notation for 2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[2,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?

The canonical SMILES for 2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[2,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid is CS(=O)(=O)c1ccnc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCCC1CC(=O)O.CS(=O)(=O)c1ccnc2c1c(Sc1ccc(Br)cc1)c1n2CCCC1CC(=O)O.CS(=O)(=O)c1ccnc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCC1CC(=O)O.CS(=O)(=O)c1ccnc2c1c(Sc1ccc(Cl)cc1)c1n2CCCC1CC(=O)O.CS(=O)(=O)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCC1CC(=O)O.CSc1ccnc2c1c(Sc1ccc(Cl)cc1)c1n2CCCC1CC(=O)O.

What is the InChIKey of 2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[2,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?

The InChIKey is VUMNLHHNRBWXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5S.C20H19BrN2O4S2.C20H19ClN2O4S2.C20H19ClN2O2S2.2C19H16Cl2N2O4S2/c1-30(28,29)15-8-9-23-21-17(15)18(20(27)12-4-6-14(22)7-5-12)19-13(11-16(25)26)3-2-10-24(19)21;2*1-29(26,27)15-8-9-22-20-17(15)19(28-14-6-4-13(21)5-7-14)18-12(11-16(24)25)3-2-10-23(18)20;1-26-15-8-9-22-20-17(15)19(27-14-6-4-13(21)5-7-14)18-12(11-16(24)25)3-2-10-23(18)20;1-29(26,27)14-4-6-22-19-16(14)18(28-11-2-3-12(20)13(21)9-11)17-10(8-15(24)25)5-7-23(17)19;1-29(26,27)19-16-14(4-6-22-19)23-7-5-10(8-15(24)25)17(23)18(16)28-11-2-3-12(20)13(21)9-11/h4-9,13H,2-3,10-11H2,1H3,(H,25,26);2*4-9,12H,2-3,10-11H2,1H3,(H,24,25);4-9,12H,2-3,10-11H2,1H3,(H,24,25);2*2-4,6,9-10H,5,7-8H2,1H3,(H,24,25).

What are the key properties of 2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[2,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?

2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[2,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid has a molecular weight of 2755.05 g/mol, XLogP of 28.61, 30 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[2,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid is sourced from PubChem (CID 161403155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).