2-[5-(4-chlorophenyl)sulfanyl-4-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid

C20H19ClN2O3S — CID 44591806

IUPAC2-[5-(4-chlorophenyl)sulfanyl-4-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
SMILESCOc1ccnc2c1c(Sc1ccc(Cl)cc1)c1n2CCCC1CC(=O)O
InChIInChI=1S/C20H19ClN2O3S/c1-26-15-8-9-22-20-17(15)19(27-14-6-4-13(21)5-7-14)18-12(11-16(24)25)3-2-10-23(18)20/h4-9,12H,2-3,10-11H2,1H3,(H,24,25)
InChIKeyQXIWICPKPDEQLB-UHFFFAOYSA-N
MW402.90 g/mol
LogP5.20
Rot. Bonds5

About 2-[5-(4-chlorophenyl)sulfanyl-4-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid

2-[5-(4-chlorophenyl)sulfanyl-4-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid (PubChem CID 44591806) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)sulfanyl-4-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)sulfanyl-4-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
PubChem CID44591806
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name2-[5-(4-chlorophenyl)sulfanyl-4-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
SMILESCOc1ccnc2c1c(Sc1ccc(Cl)cc1)c1n2CCCC1CC(=O)O
InChIInChI=1S/C20H19ClN2O3S/c1-26-15-8-9-22-20-17(15)19(27-14-6-4-13(21)5-7-14)18-12(11-16(24)25)3-2-10-23(18)20/h4-9,12H,2-3,10-11H2,1H3,(H,24,25)
InChIKeyQXIWICPKPDEQLB-UHFFFAOYSA-N
XLogP5.20
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.90
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)sulfanyl-4-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
The IUPAC name of 2-[5-(4-chlorophenyl)sulfanyl-4-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid (CID 44591806) is 2-[5-(4-chlorophenyl)sulfanyl-4-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-chlorophenyl)sulfanyl-4-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
The canonical SMILES for 2-[5-(4-chlorophenyl)sulfanyl-4-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid is COc1ccnc2c1c(Sc1ccc(Cl)cc1)c1n2CCCC1CC(=O)O.
What is the InChIKey of 2-[5-(4-chlorophenyl)sulfanyl-4-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
The InChIKey is QXIWICPKPDEQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-26-15-8-9-22-20-17(15)19(27-14-6-4-13(21)5-7-14)18-12(11-16(24)25)3-2-10-23(18)20/h4-9,12H,2-3,10-11H2,1H3,(H,24,25).
What are the key properties of 2-[5-(4-chlorophenyl)sulfanyl-4-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
2-[5-(4-chlorophenyl)sulfanyl-4-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid has a molecular weight of 402.90 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)sulfanyl-4-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid is sourced from PubChem (CID 44591806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).