9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid

C19H13ClN2O2 — CID 122187137

IUPAC9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c3ccccc3n(Cc3ccc(Cl)cc3)c2cn1
InChIInChI=1S/C19H13ClN2O2/c20-13-7-5-12(6-8-13)11-22-17-4-2-1-3-14(17)15-9-16(19(23)24)21-10-18(15)22/h1-10H,11H2,(H,23,24)
InChIKeyQNJMGNZYSVDINW-UHFFFAOYSA-N
MW336.78 g/mol
LogP4.59
Rot. Bonds3

About 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid

9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 122187137) has the molecular formula C19H13ClN2O2 and a molecular weight of 336.78 g/mol. Its IUPAC name is 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID122187137
Molecular FormulaC19H13ClN2O2
Molecular Weight336.78 g/mol
Exact Mass336.07
IUPAC Name9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c3ccccc3n(Cc3ccc(Cl)cc3)c2cn1
InChIInChI=1S/C19H13ClN2O2/c20-13-7-5-12(6-8-13)11-22-17-4-2-1-3-14(17)15-9-16(19(23)24)21-10-18(15)22/h1-10H,11H2,(H,23,24)
InChIKeyQNJMGNZYSVDINW-UHFFFAOYSA-N
XLogP4.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9H-Pyrido(3,4-b)indole-3-carboxylic acid
CID 173262
Pityriacitrin B
CID 56649543
1-(4-Chlorobenzyl)-1H-indole-2-carboxylic acid
CID 22310899
1-Benzyl-5-Chloro-3-(2-Fluorophenyl)-1h-Indole-2-Carboxylic Acid
CID 53346503
3-[(E)-2-carboxy-2-pyridin-3-ylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 10045107
1-(3,4-Dichloro-benzyl)-5-fluoro-1H-indole-2-carboxylic acid
CID 10427222
3-[(E)-2-carboxy-2-pyridin-4-ylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 10690969
N-(3,4-dichlorobenzyl)indole-2-carboxylic acid
CID 15290299
1-(3-chloro-2-fluorobenzyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 21892200
1-(3,4-Dichloro-benzyl)-6-fluoro-1H-indole-2-carboxylic acid
CID 22310914
7-Chloro-1-(3,4-dichloro-benzyl)-1H-indole-2-carboxylic acid
CID 22310924
1-(3,4-Dichloro-benzyl)-7-fluoro-1H-indole-2-carboxylic acid
CID 22310929

Frequently Asked Questions

What is the IUPAC name of 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid (CID 122187137) is 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid is O=C(O)c1cc2c3ccccc3n(Cc3ccc(Cl)cc3)c2cn1.
What is the InChIKey of 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is QNJMGNZYSVDINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O2/c20-13-7-5-12(6-8-13)11-22-17-4-2-1-3-14(17)15-9-16(19(23)24)21-10-18(15)22/h1-10H,11H2,(H,23,24).
What are the key properties of 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 336.78 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 122187137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).