3-[8-(methylamino)-1H-pyrrolo[2,3-b]quinolin-2-yl]benzoic acid

C19H15N3O2 — CID 169026862

IUPAC3-[8-(methylamino)-1H-pyrrolo[2,3-b]quinolin-2-yl]benzoic acid
SMILESCNc1cccc2cc3cc(-c4cccc(C(=O)O)c4)[nH]c3nc12
InChIInChI=1S/C19H15N3O2/c1-20-15-7-3-5-12-9-14-10-16(21-18(14)22-17(12)15)11-4-2-6-13(8-11)19(23)24/h2-10,20H,1H3,(H,21,22)(H,23,24)
InChIKeyIGKCKRLOJAMDIZ-UHFFFAOYSA-N
MW317.35 g/mol
LogP4.12
Rot. Bonds3

About 3-[8-(methylamino)-1H-pyrrolo[2,3-b]quinolin-2-yl]benzoic acid

3-[8-(methylamino)-1H-pyrrolo[2,3-b]quinolin-2-yl]benzoic acid (PubChem CID 169026862) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 3-[8-(methylamino)-1H-pyrrolo[2,3-b]quinolin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[8-(methylamino)-1H-pyrrolo[2,3-b]quinolin-2-yl]benzoic acid
PubChem CID169026862
Molecular FormulaC19H15N3O2
Molecular Weight317.35 g/mol
Exact Mass317.12
IUPAC Name3-[8-(methylamino)-1H-pyrrolo[2,3-b]quinolin-2-yl]benzoic acid
SMILESCNc1cccc2cc3cc(-c4cccc(C(=O)O)c4)[nH]c3nc12
InChIInChI=1S/C19H15N3O2/c1-20-15-7-3-5-12-9-14-10-16(21-18(14)22-17(12)15)11-4-2-6-13(8-11)19(23)24/h2-10,20H,1H3,(H,21,22)(H,23,24)
InChIKeyIGKCKRLOJAMDIZ-UHFFFAOYSA-N
XLogP4.12
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-(methylamino)-1H-pyrrolo[3,2-b]quinolin-2-yl]benzoic acid
CID 169284211
N-methylacridin-4-amine;N-phenylbenzamide
CID 174981104
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
8-(methylamino)quinoline-6-carboxylic acid
CID 170992656
methyl 3-(1H-indol-2-yl)benzoate
CID 44577790
3-(2,6-dimethyl-4-pyridinyl)benzoic acid
CID 22317581
3-[3-(5-phenyl-1H-pyrazol-3-yl)phenyl]benzoic acid
CID 118577360
3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid
CID 141357527
2-[5-carboxy-2-(methylamino)anilino]-3H-benzimidazole-5-carboxylic acid
CID 71243108
3-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]benzoic acid
CID 54097224
3-(methylamino)benzoic acid;hydrochloride
CID 55250935
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404

Frequently Asked Questions

What is the IUPAC name of 3-[8-(methylamino)-1H-pyrrolo[2,3-b]quinolin-2-yl]benzoic acid?
The IUPAC name of 3-[8-(methylamino)-1H-pyrrolo[2,3-b]quinolin-2-yl]benzoic acid (CID 169026862) is 3-[8-(methylamino)-1H-pyrrolo[2,3-b]quinolin-2-yl]benzoic acid.
What is the SMILES notation for 3-[8-(methylamino)-1H-pyrrolo[2,3-b]quinolin-2-yl]benzoic acid?
The canonical SMILES for 3-[8-(methylamino)-1H-pyrrolo[2,3-b]quinolin-2-yl]benzoic acid is CNc1cccc2cc3cc(-c4cccc(C(=O)O)c4)[nH]c3nc12.
What is the InChIKey of 3-[8-(methylamino)-1H-pyrrolo[2,3-b]quinolin-2-yl]benzoic acid?
The InChIKey is IGKCKRLOJAMDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2/c1-20-15-7-3-5-12-9-14-10-16(21-18(14)22-17(12)15)11-4-2-6-13(8-11)19(23)24/h2-10,20H,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-[8-(methylamino)-1H-pyrrolo[2,3-b]quinolin-2-yl]benzoic acid?
3-[8-(methylamino)-1H-pyrrolo[2,3-b]quinolin-2-yl]benzoic acid has a molecular weight of 317.35 g/mol, XLogP of 4.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(methylamino)-1H-pyrrolo[2,3-b]quinolin-2-yl]benzoic acid is sourced from PubChem (CID 169026862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).