4-[4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoic acid

C24H19ClN2O2 — CID 5147036

IUPAC4-[4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(C2NCC(c3ccccc3Cl)c3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C24H19ClN2O2/c25-19-7-3-1-5-16(19)18-13-26-22(14-9-11-15(12-10-14)24(28)29)23-21(18)17-6-2-4-8-20(17)27-23/h1-12,18,22,26-27H,13H2,(H,28,29)
InChIKeyXEPVZMXQAWUWOU-UHFFFAOYSA-N
MW402.88 g/mol
LogP5.34
Rot. Bonds3

About 4-[4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoic acid

4-[4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoic acid (PubChem CID 5147036) has the molecular formula C24H19ClN2O2 and a molecular weight of 402.88 g/mol. Its IUPAC name is 4-[4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoic acid
PubChem CID5147036
Molecular FormulaC24H19ClN2O2
Molecular Weight402.88 g/mol
Exact Mass402.11
IUPAC Name4-[4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(C2NCC(c3ccccc3Cl)c3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C24H19ClN2O2/c25-19-7-3-1-5-16(19)18-13-26-22(14-9-11-15(12-10-14)24(28)29)23-21(18)17-6-2-4-8-20(17)27-23/h1-12,18,22,26-27H,13H2,(H,28,29)
InChIKeyXEPVZMXQAWUWOU-UHFFFAOYSA-N
XLogP5.34
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.88
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 4-[4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoic acid (CID 5147036) is 4-[4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoic acid is O=C(O)c1ccc(C2NCC(c3ccccc3Cl)c3c2[nH]c2ccccc32)cc1.
What is the InChIKey of 4-[4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoic acid?
The InChIKey is XEPVZMXQAWUWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O2/c25-19-7-3-1-5-16(19)18-13-26-22(14-9-11-15(12-10-14)24(28)29)23-21(18)17-6-2-4-8-20(17)27-23/h1-12,18,22,26-27H,13H2,(H,28,29).
What are the key properties of 4-[4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoic acid?
4-[4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoic acid has a molecular weight of 402.88 g/mol, XLogP of 5.34, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoic acid is sourced from PubChem (CID 5147036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).