10-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid

C25H21ClN2O2S — CID 138659038

IUPAC10-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid
SMILESO=C(O)C1CCc2c(Cc3cccnc3Sc3ccc(Cl)cc3)c3ccccc3n2C1
InChIInChI=1S/C25H21ClN2O2S/c26-18-8-10-19(11-9-18)31-24-16(4-3-13-27-24)14-21-20-5-1-2-6-22(20)28-15-17(25(29)30)7-12-23(21)28/h1-6,8-11,13,17H,7,12,14-15H2,(H,29,30)
InChIKeySCZXQEXFXFEHCV-UHFFFAOYSA-N
MW448.98 g/mol
LogP6.08
Rot. Bonds5

About 10-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid

10-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid (PubChem CID 138659038) has the molecular formula C25H21ClN2O2S and a molecular weight of 448.98 g/mol. Its IUPAC name is 10-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid.

Molecular Properties

Compound Name10-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid
PubChem CID138659038
Molecular FormulaC25H21ClN2O2S
Molecular Weight448.98 g/mol
Exact Mass448.10
IUPAC Name10-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid
SMILESO=C(O)C1CCc2c(Cc3cccnc3Sc3ccc(Cl)cc3)c3ccccc3n2C1
InChIInChI=1S/C25H21ClN2O2S/c26-18-8-10-19(11-9-18)31-24-16(4-3-13-27-24)14-21-20-5-1-2-6-22(20)28-15-17(25(29)30)7-12-23(21)28/h1-6,8-11,13,17H,7,12,14-15H2,(H,29,30)
InChIKeySCZXQEXFXFEHCV-UHFFFAOYSA-N
XLogP6.08
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.98
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid?
The IUPAC name of 10-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid (CID 138659038) is 10-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid.
What is the SMILES notation for 10-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid?
The canonical SMILES for 10-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid is O=C(O)C1CCc2c(Cc3cccnc3Sc3ccc(Cl)cc3)c3ccccc3n2C1.
What is the InChIKey of 10-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid?
The InChIKey is SCZXQEXFXFEHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O2S/c26-18-8-10-19(11-9-18)31-24-16(4-3-13-27-24)14-21-20-5-1-2-6-22(20)28-15-17(25(29)30)7-12-23(21)28/h1-6,8-11,13,17H,7,12,14-15H2,(H,29,30).
What are the key properties of 10-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid?
10-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid has a molecular weight of 448.98 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid is sourced from PubChem (CID 138659038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).