7-chloro-4-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylic acid

C19H13ClN2O2 — CID 175119806

IUPAC7-chloro-4-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCc1c(C(=O)O)nc(-c2ccccc2)c2[nH]c3cc(Cl)ccc3c12
InChIInChI=1S/C19H13ClN2O2/c1-10-15-13-8-7-12(20)9-14(13)21-18(15)17(22-16(10)19(23)24)11-5-3-2-4-6-11/h2-9,21H,1H3,(H,23,24)
InChIKeyCRRZKCCKGRYLMS-UHFFFAOYSA-N
MW336.78 g/mol
LogP5.04
Rot. Bonds2

About 7-chloro-4-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylic acid

7-chloro-4-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 175119806) has the molecular formula C19H13ClN2O2 and a molecular weight of 336.78 g/mol. Its IUPAC name is 7-chloro-4-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name7-chloro-4-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID175119806
Molecular FormulaC19H13ClN2O2
Molecular Weight336.78 g/mol
Exact Mass336.07
IUPAC Name7-chloro-4-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCc1c(C(=O)O)nc(-c2ccccc2)c2[nH]c3cc(Cl)ccc3c12
InChIInChI=1S/C19H13ClN2O2/c1-10-15-13-8-7-12(20)9-14(13)21-18(15)17(22-16(10)19(23)24)11-5-3-2-4-6-11/h2-9,21H,1H3,(H,23,24)
InChIKeyCRRZKCCKGRYLMS-UHFFFAOYSA-N
XLogP5.04
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.78
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 7-chloro-4-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 175119806) is 7-chloro-4-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 7-chloro-4-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 7-chloro-4-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylic acid is Cc1c(C(=O)O)nc(-c2ccccc2)c2[nH]c3cc(Cl)ccc3c12.
What is the InChIKey of 7-chloro-4-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is CRRZKCCKGRYLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O2/c1-10-15-13-8-7-12(20)9-14(13)21-18(15)17(22-16(10)19(23)24)11-5-3-2-4-6-11/h2-9,21H,1H3,(H,23,24).
What are the key properties of 7-chloro-4-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
7-chloro-4-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 336.78 g/mol, XLogP of 5.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 175119806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).