4-[(2-oxobenzo[cd]indol-1-yl)methylamino]benzoic acid

C19H14N2O3 — CID 4739341

IUPAC4-[(2-oxobenzo[cd]indol-1-yl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCN2C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C19H14N2O3/c22-18-15-5-1-3-12-4-2-6-16(17(12)15)21(18)11-20-14-9-7-13(8-10-14)19(23)24/h1-10,20H,11H2,(H,23,24)
InChIKeyZXAYKQNPVYUICV-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.57
Rot. Bonds4

About 4-[(2-oxobenzo[cd]indol-1-yl)methylamino]benzoic acid

4-[(2-oxobenzo[cd]indol-1-yl)methylamino]benzoic acid (PubChem CID 4739341) has the molecular formula C19H14N2O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-[(2-oxobenzo[cd]indol-1-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(2-oxobenzo[cd]indol-1-yl)methylamino]benzoic acid
PubChem CID4739341
Molecular FormulaC19H14N2O3
Molecular Weight318.33 g/mol
Exact Mass318.10
IUPAC Name4-[(2-oxobenzo[cd]indol-1-yl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCN2C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C19H14N2O3/c22-18-15-5-1-3-12-4-2-6-16(17(12)15)21(18)11-20-14-9-7-13(8-10-14)19(23)24/h1-10,20H,11H2,(H,23,24)
InChIKeyZXAYKQNPVYUICV-UHFFFAOYSA-N
XLogP3.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-aminoanilino)methyl]benzo[cd]indol-2-one
CID 4737363
2-[(2-oxobenzo[cd]indol-1-yl)methylamino]benzoic acid
CID 4737279
1-[[3-(trifluoromethyl)anilino]methyl]benzo[cd]indol-2-one
CID 35794746
1-(4-hydroxybutyl)benzo[cd]indol-2-one
CID 43509847
ethyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate
CID 1083001
3-methyl-4-(2-oxobenzo[cd]indol-1-yl)but-2-enoic acid
CID 77005758
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 124546529
4-(2-oxobenzo[cd]indol-1-yl)butanoic acid
CID 24689476
N-(2-hydroxyethyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 43509846
1-[3-(2-oxobenzo[cd]indol-1-yl)propyl]benzo[cd]indol-2-one
CID 15023408
2-(2-oxobenzo[cd]indol-1-yl)-N-pentan-3-ylacetamide
CID 7894073
2-(2-oxobenzo[cd]indol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 989246

Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxobenzo[cd]indol-1-yl)methylamino]benzoic acid?
The IUPAC name of 4-[(2-oxobenzo[cd]indol-1-yl)methylamino]benzoic acid (CID 4739341) is 4-[(2-oxobenzo[cd]indol-1-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(2-oxobenzo[cd]indol-1-yl)methylamino]benzoic acid?
The canonical SMILES for 4-[(2-oxobenzo[cd]indol-1-yl)methylamino]benzoic acid is O=C(O)c1ccc(NCN2C(=O)c3cccc4cccc2c34)cc1.
What is the InChIKey of 4-[(2-oxobenzo[cd]indol-1-yl)methylamino]benzoic acid?
The InChIKey is ZXAYKQNPVYUICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3/c22-18-15-5-1-3-12-4-2-6-16(17(12)15)21(18)11-20-14-9-7-13(8-10-14)19(23)24/h1-10,20H,11H2,(H,23,24).
What are the key properties of 4-[(2-oxobenzo[cd]indol-1-yl)methylamino]benzoic acid?
4-[(2-oxobenzo[cd]indol-1-yl)methylamino]benzoic acid has a molecular weight of 318.33 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxobenzo[cd]indol-1-yl)methylamino]benzoic acid is sourced from PubChem (CID 4739341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).