9-benzyl-1-ethylpyrido[3,4-b]indole-3-carboxylic acid

C21H18N2O2 — CID 67319649

IUPAC9-benzyl-1-ethylpyrido[3,4-b]indole-3-carboxylic acid
SMILESCCc1nc(C(=O)O)cc2c3ccccc3n(Cc3ccccc3)c12
InChIInChI=1S/C21H18N2O2/c1-2-17-20-16(12-18(22-17)21(24)25)15-10-6-7-11-19(15)23(20)13-14-8-4-3-5-9-14/h3-12H,2,13H2,1H3,(H,24,25)
InChIKeyBTXGJWKJVBCWRB-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.50
Rot. Bonds4

About 9-benzyl-1-ethylpyrido[3,4-b]indole-3-carboxylic acid

9-benzyl-1-ethylpyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 67319649) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 9-benzyl-1-ethylpyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name9-benzyl-1-ethylpyrido[3,4-b]indole-3-carboxylic acid
PubChem CID67319649
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name9-benzyl-1-ethylpyrido[3,4-b]indole-3-carboxylic acid
SMILESCCc1nc(C(=O)O)cc2c3ccccc3n(Cc3ccccc3)c12
InChIInChI=1S/C21H18N2O2/c1-2-17-20-16(12-18(22-17)21(24)25)15-10-6-7-11-19(15)23(20)13-14-8-4-3-5-9-14/h3-12H,2,13H2,1H3,(H,24,25)
InChIKeyBTXGJWKJVBCWRB-UHFFFAOYSA-N
XLogP4.50
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 107704
9H-Pyrido(3,4-b)indole-3-carboxylic acid
CID 173262
Harman-3-Carboxylic Acid
CID 5406157
Methyl 1-methyl-9H-pyrido(3,4-b)indole-3-carboxylate
CID 5291723
9H-Pyrido(3,4-b)indole-3-carboxylic acid, 1-acetyl-
CID 5488588
1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
1,1-Dimethylethyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 124514
Nbbcc
CID 128618
1H-Indole-2-carboxylic acid, 1-methyl-
CID 27695
1-Phenyl-1H-Indole-2-Carboxylic Acid
CID 646116
1-(Carboxymethyl)-1H-benzo[g]indole-2-carboxylic acid
CID 46398840
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-p-tolyl-1H-indole-6-carboxylic acid
CID 5275449

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-1-ethylpyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 9-benzyl-1-ethylpyrido[3,4-b]indole-3-carboxylic acid (CID 67319649) is 9-benzyl-1-ethylpyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 9-benzyl-1-ethylpyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 9-benzyl-1-ethylpyrido[3,4-b]indole-3-carboxylic acid is CCc1nc(C(=O)O)cc2c3ccccc3n(Cc3ccccc3)c12.
What is the InChIKey of 9-benzyl-1-ethylpyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is BTXGJWKJVBCWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-2-17-20-16(12-18(22-17)21(24)25)15-10-6-7-11-19(15)23(20)13-14-8-4-3-5-9-14/h3-12H,2,13H2,1H3,(H,24,25).
What are the key properties of 9-benzyl-1-ethylpyrido[3,4-b]indole-3-carboxylic acid?
9-benzyl-1-ethylpyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 330.39 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-1-ethylpyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 67319649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).