2-[10-(4-chlorophenyl)sulfanyl-1-(2-methylpropyl)-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid

C23H25ClN2O2S — CID 10410349

IUPAC2-[10-(4-chlorophenyl)sulfanyl-1-(2-methylpropyl)-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid
SMILESCC(C)Cc1nccc2c1c(Sc1ccc(Cl)cc1)c1n2CCCC1CC(=O)O
InChIInChI=1S/C23H25ClN2O2S/c1-14(2)12-18-21-19(9-10-25-18)26-11-3-4-15(13-20(27)28)22(26)23(21)29-17-7-5-16(24)6-8-17/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,27,28)
InChIKeyCLTUOQSDLCXFGS-UHFFFAOYSA-N
MW428.99 g/mol
LogP6.39
Rot. Bonds6

About 2-[10-(4-chlorophenyl)sulfanyl-1-(2-methylpropyl)-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid

2-[10-(4-chlorophenyl)sulfanyl-1-(2-methylpropyl)-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid (PubChem CID 10410349) has the molecular formula C23H25ClN2O2S and a molecular weight of 428.99 g/mol. Its IUPAC name is 2-[10-(4-chlorophenyl)sulfanyl-1-(2-methylpropyl)-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[10-(4-chlorophenyl)sulfanyl-1-(2-methylpropyl)-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid
PubChem CID10410349
Molecular FormulaC23H25ClN2O2S
Molecular Weight428.99 g/mol
Exact Mass428.13
IUPAC Name2-[10-(4-chlorophenyl)sulfanyl-1-(2-methylpropyl)-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid
SMILESCC(C)Cc1nccc2c1c(Sc1ccc(Cl)cc1)c1n2CCCC1CC(=O)O
InChIInChI=1S/C23H25ClN2O2S/c1-14(2)12-18-21-19(9-10-25-18)26-11-3-4-15(13-20(27)28)22(26)23(21)29-17-7-5-16(24)6-8-17/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,27,28)
InChIKeyCLTUOQSDLCXFGS-UHFFFAOYSA-N
XLogP6.39
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.99
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[10-(4-chlorophenyl)sulfanyl-1-(2-methylpropyl)-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid?
The IUPAC name of 2-[10-(4-chlorophenyl)sulfanyl-1-(2-methylpropyl)-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid (CID 10410349) is 2-[10-(4-chlorophenyl)sulfanyl-1-(2-methylpropyl)-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid.
What is the SMILES notation for 2-[10-(4-chlorophenyl)sulfanyl-1-(2-methylpropyl)-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid?
The canonical SMILES for 2-[10-(4-chlorophenyl)sulfanyl-1-(2-methylpropyl)-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid is CC(C)Cc1nccc2c1c(Sc1ccc(Cl)cc1)c1n2CCCC1CC(=O)O.
What is the InChIKey of 2-[10-(4-chlorophenyl)sulfanyl-1-(2-methylpropyl)-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid?
The InChIKey is CLTUOQSDLCXFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O2S/c1-14(2)12-18-21-19(9-10-25-18)26-11-3-4-15(13-20(27)28)22(26)23(21)29-17-7-5-16(24)6-8-17/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,27,28).
What are the key properties of 2-[10-(4-chlorophenyl)sulfanyl-1-(2-methylpropyl)-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid?
2-[10-(4-chlorophenyl)sulfanyl-1-(2-methylpropyl)-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid has a molecular weight of 428.99 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(4-chlorophenyl)sulfanyl-1-(2-methylpropyl)-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid is sourced from PubChem (CID 10410349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).