4-[[7-(hydroxymethyl)pyrido[3,4-b]indol-9-yl]methyl]benzoic acid

C20H16N2O3 — CID 91328246

IUPAC4-[[7-(hydroxymethyl)pyrido[3,4-b]indol-9-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2c3cnccc3c3ccc(CO)cc32)cc1
InChIInChI=1S/C20H16N2O3/c23-12-14-3-6-16-17-7-8-21-10-19(17)22(18(16)9-14)11-13-1-4-15(5-2-13)20(24)25/h1-10,23H,11-12H2,(H,24,25)
InChIKeyNBQNTICXOPRWDR-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.43
Rot. Bonds4

About 4-[[7-(hydroxymethyl)pyrido[3,4-b]indol-9-yl]methyl]benzoic acid

4-[[7-(hydroxymethyl)pyrido[3,4-b]indol-9-yl]methyl]benzoic acid (PubChem CID 91328246) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-[[7-(hydroxymethyl)pyrido[3,4-b]indol-9-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[7-(hydroxymethyl)pyrido[3,4-b]indol-9-yl]methyl]benzoic acid
PubChem CID91328246
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name4-[[7-(hydroxymethyl)pyrido[3,4-b]indol-9-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2c3cnccc3c3ccc(CO)cc32)cc1
InChIInChI=1S/C20H16N2O3/c23-12-14-3-6-16-17-7-8-21-10-19(17)22(18(16)9-14)11-13-1-4-15(5-2-13)20(24)25/h1-10,23H,11-12H2,(H,24,25)
InChIKeyNBQNTICXOPRWDR-UHFFFAOYSA-N
XLogP3.43
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9-benzyl-7-methoxypyrido[3,4-b]indole
CID 68940620
(5-methylpyrido[4,3-b]indol-7-yl)methanol
CID 116986177
9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole
CID 141321459
4-[(1-methylpyrido[3,4-b]indol-9-yl)methyl]benzoic acid
CID 143936876
9-[(4-benzoylphenyl)methyl]-7-(hydroxymethyl)carbazole-4-carboxamide
CID 174417858
4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid
CID 102912731
4-(2,7-diethylcarbazol-9-yl)benzoic acid
CID 139957754
N-[(3-chlorophenyl)methyl]-9-ethylpyrido[3,4-b]indole-7-carboxamide
CID 121363768
3-propanoyl-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid
CID 69226157
6-methoxy-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indole
CID 170621370
6-chloro-3-(4-chlorobenzoyl)-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
CID 134224175
2-(6-chloropyrido[3,4-b]indol-9-yl)acetic acid
CID 21362668

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(hydroxymethyl)pyrido[3,4-b]indol-9-yl]methyl]benzoic acid?
The IUPAC name of 4-[[7-(hydroxymethyl)pyrido[3,4-b]indol-9-yl]methyl]benzoic acid (CID 91328246) is 4-[[7-(hydroxymethyl)pyrido[3,4-b]indol-9-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[7-(hydroxymethyl)pyrido[3,4-b]indol-9-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[7-(hydroxymethyl)pyrido[3,4-b]indol-9-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2c3cnccc3c3ccc(CO)cc32)cc1.
What is the InChIKey of 4-[[7-(hydroxymethyl)pyrido[3,4-b]indol-9-yl]methyl]benzoic acid?
The InChIKey is NBQNTICXOPRWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c23-12-14-3-6-16-17-7-8-21-10-19(17)22(18(16)9-14)11-13-1-4-15(5-2-13)20(24)25/h1-10,23H,11-12H2,(H,24,25).
What are the key properties of 4-[[7-(hydroxymethyl)pyrido[3,4-b]indol-9-yl]methyl]benzoic acid?
4-[[7-(hydroxymethyl)pyrido[3,4-b]indol-9-yl]methyl]benzoic acid has a molecular weight of 332.36 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(hydroxymethyl)pyrido[3,4-b]indol-9-yl]methyl]benzoic acid is sourced from PubChem (CID 91328246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).