3-[5-(methylamino)-1H-pyrrolo[3,2-b]quinolin-2-yl]benzoic acid

C19H15N3O2 — CID 169284211

IUPAC3-[5-(methylamino)-1H-pyrrolo[3,2-b]quinolin-2-yl]benzoic acid
SMILESCNc1cccc2cc3[nH]c(-c4cccc(C(=O)O)c4)cc3nc12
InChIInChI=1S/C19H15N3O2/c1-20-14-7-3-5-12-9-16-17(22-18(12)14)10-15(21-16)11-4-2-6-13(8-11)19(23)24/h2-10,20-21H,1H3,(H,23,24)
InChIKeyBJRHEPOQWQNMON-UHFFFAOYSA-N
MW317.35 g/mol
LogP4.12
Rot. Bonds3

About 3-[5-(methylamino)-1H-pyrrolo[3,2-b]quinolin-2-yl]benzoic acid

3-[5-(methylamino)-1H-pyrrolo[3,2-b]quinolin-2-yl]benzoic acid (PubChem CID 169284211) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 3-[5-(methylamino)-1H-pyrrolo[3,2-b]quinolin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(methylamino)-1H-pyrrolo[3,2-b]quinolin-2-yl]benzoic acid
PubChem CID169284211
Molecular FormulaC19H15N3O2
Molecular Weight317.35 g/mol
Exact Mass317.12
IUPAC Name3-[5-(methylamino)-1H-pyrrolo[3,2-b]quinolin-2-yl]benzoic acid
SMILESCNc1cccc2cc3[nH]c(-c4cccc(C(=O)O)c4)cc3nc12
InChIInChI=1S/C19H15N3O2/c1-20-14-7-3-5-12-9-16-17(22-18(12)14)10-15(21-16)11-4-2-6-13(8-11)19(23)24/h2-10,20-21H,1H3,(H,23,24)
InChIKeyBJRHEPOQWQNMON-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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Frequently Asked Questions

What is the IUPAC name of 3-[5-(methylamino)-1H-pyrrolo[3,2-b]quinolin-2-yl]benzoic acid?
The IUPAC name of 3-[5-(methylamino)-1H-pyrrolo[3,2-b]quinolin-2-yl]benzoic acid (CID 169284211) is 3-[5-(methylamino)-1H-pyrrolo[3,2-b]quinolin-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-(methylamino)-1H-pyrrolo[3,2-b]quinolin-2-yl]benzoic acid?
The canonical SMILES for 3-[5-(methylamino)-1H-pyrrolo[3,2-b]quinolin-2-yl]benzoic acid is CNc1cccc2cc3[nH]c(-c4cccc(C(=O)O)c4)cc3nc12.
What is the InChIKey of 3-[5-(methylamino)-1H-pyrrolo[3,2-b]quinolin-2-yl]benzoic acid?
The InChIKey is BJRHEPOQWQNMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2/c1-20-14-7-3-5-12-9-16-17(22-18(12)14)10-15(21-16)11-4-2-6-13(8-11)19(23)24/h2-10,20-21H,1H3,(H,23,24).
What are the key properties of 3-[5-(methylamino)-1H-pyrrolo[3,2-b]quinolin-2-yl]benzoic acid?
3-[5-(methylamino)-1H-pyrrolo[3,2-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-[5-(methylamino)-1H-pyrrolo[3,2-b]quinolin-2-yl]benzoic acid is sourced from PubChem (CID 169284211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).