4-(3-acetyl-5-aminoindol-1-yl)benzoic acid

C17H14N2O3 — CID 67112550

IUPAC4-(3-acetyl-5-aminoindol-1-yl)benzoic acid
SMILESCC(=O)c1cn(-c2ccc(C(=O)O)cc2)c2ccc(N)cc12
InChIInChI=1S/C17H14N2O3/c1-10(20)15-9-19(16-7-4-12(18)8-14(15)16)13-5-2-11(3-6-13)17(21)22/h2-9H,18H2,1H3,(H,21,22)
InChIKeyYNADYLPQOJDHBV-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.11
Rot. Bonds3

About 4-(3-acetyl-5-aminoindol-1-yl)benzoic acid

4-(3-acetyl-5-aminoindol-1-yl)benzoic acid (PubChem CID 67112550) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-(3-acetyl-5-aminoindol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-acetyl-5-aminoindol-1-yl)benzoic acid
PubChem CID67112550
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name4-(3-acetyl-5-aminoindol-1-yl)benzoic acid
SMILESCC(=O)c1cn(-c2ccc(C(=O)O)cc2)c2ccc(N)cc12
InChIInChI=1S/C17H14N2O3/c1-10(20)15-9-19(16-7-4-12(18)8-14(15)16)13-5-2-11(3-6-13)17(21)22/h2-9H,18H2,1H3,(H,21,22)
InChIKeyYNADYLPQOJDHBV-UHFFFAOYSA-N
XLogP3.11
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(3-amino-5-chloroindol-1-yl)benzoic acid
CID 71094157
1-[1-[3-amino-5-(trifluoromethyl)phenyl]indol-3-yl]ethanone
CID 53415778
3-acetyl-1-methylindole-6-carboxylic acid
CID 59337680
4-[3-amino-5-(2-ethoxyethoxy)indol-1-yl]benzoic acid
CID 67518606
methyl 6-amino-9-methylcarbazole-3-carboxylate;hydrochloride
CID 171367133
acetic acid;ethane;4-(3-heptanimidoylindol-1-yl)aniline
CID 145376529
4-[5-(2-methoxyethoxy)-3-methylindol-1-yl]benzoic acid
CID 163625223
4-aminobenzoic acid;4-aminophthalic acid
CID 69300442
[5-amino-1-[4-(trifluoromethyl)phenyl]indol-3-yl]methanol
CID 156881298
4-aminobenzoic acid;hydrofluoride
CID 159690577
4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid
CID 18411559
4-aminobenzoic acid;cyclohexane-1,2,3,4,5,6-hexol
CID 67913871

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyl-5-aminoindol-1-yl)benzoic acid?
The IUPAC name of 4-(3-acetyl-5-aminoindol-1-yl)benzoic acid (CID 67112550) is 4-(3-acetyl-5-aminoindol-1-yl)benzoic acid.
What is the SMILES notation for 4-(3-acetyl-5-aminoindol-1-yl)benzoic acid?
The canonical SMILES for 4-(3-acetyl-5-aminoindol-1-yl)benzoic acid is CC(=O)c1cn(-c2ccc(C(=O)O)cc2)c2ccc(N)cc12.
What is the InChIKey of 4-(3-acetyl-5-aminoindol-1-yl)benzoic acid?
The InChIKey is YNADYLPQOJDHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-10(20)15-9-19(16-7-4-12(18)8-14(15)16)13-5-2-11(3-6-13)17(21)22/h2-9H,18H2,1H3,(H,21,22).
What are the key properties of 4-(3-acetyl-5-aminoindol-1-yl)benzoic acid?
4-(3-acetyl-5-aminoindol-1-yl)benzoic acid has a molecular weight of 294.31 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyl-5-aminoindol-1-yl)benzoic acid is sourced from PubChem (CID 67112550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).