3-amino-4-(1H-indol-3-ylamino)benzoic acid

C15H13N3O2 — CID 115127592

IUPAC3-amino-4-(1H-indol-3-ylamino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1Nc1c[nH]c2ccccc12
InChIInChI=1S/C15H13N3O2/c16-11-7-9(15(19)20)5-6-13(11)18-14-8-17-12-4-2-1-3-10(12)14/h1-8,17-18H,16H2,(H,19,20)
InChIKeyFANORGBWBNBXON-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.19
Rot. Bonds3

About 3-amino-4-(1H-indol-3-ylamino)benzoic acid

3-amino-4-(1H-indol-3-ylamino)benzoic acid (PubChem CID 115127592) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-amino-4-(1H-indol-3-ylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(1H-indol-3-ylamino)benzoic acid
PubChem CID115127592
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name3-amino-4-(1H-indol-3-ylamino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1Nc1c[nH]c2ccccc12
InChIInChI=1S/C15H13N3O2/c16-11-7-9(15(19)20)5-6-13(11)18-14-8-17-12-4-2-1-3-10(12)14/h1-8,17-18H,16H2,(H,19,20)
InChIKeyFANORGBWBNBXON-UHFFFAOYSA-N
XLogP3.19
TPSA91.14 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-2-(1H-indol-3-ylamino)acetic acid
CID 177285146
N-methyl-1H-indol-3-amine;oxalic acid
CID 69068496
1H-indol-3-ylcarbamic acid
CID 66672709
3-amino-4-(2-fluoro-3-methylanilino)benzoic acid
CID 114254947
3-amino-4-(thiophen-2-ylamino)benzoic acid
CID 115127589
3-amino-4-(2,5-dichloroanilino)benzoic acid
CID 54888772
3-amino-4-(1H-pyrrol-2-ylmethylamino)benzoic acid
CID 115127619
(1H-indol-3-ylamino)carbamic acid
CID 150338134
3-amino-4-(isoquinolin-5-ylamino)benzoic acid
CID 60989394
3-amino-4-(4-fluoro-2-methylanilino)benzoic acid
CID 54888083
methyl 3-amino-4-(1H-indol-3-yl)benzoate
CID 175425319
3-amino-4-anilino-N-cyclopropylbenzamide
CID 84819042

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1H-indol-3-ylamino)benzoic acid?
The IUPAC name of 3-amino-4-(1H-indol-3-ylamino)benzoic acid (CID 115127592) is 3-amino-4-(1H-indol-3-ylamino)benzoic acid.
What is the SMILES notation for 3-amino-4-(1H-indol-3-ylamino)benzoic acid?
The canonical SMILES for 3-amino-4-(1H-indol-3-ylamino)benzoic acid is Nc1cc(C(=O)O)ccc1Nc1c[nH]c2ccccc12.
What is the InChIKey of 3-amino-4-(1H-indol-3-ylamino)benzoic acid?
The InChIKey is FANORGBWBNBXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c16-11-7-9(15(19)20)5-6-13(11)18-14-8-17-12-4-2-1-3-10(12)14/h1-8,17-18H,16H2,(H,19,20).
What are the key properties of 3-amino-4-(1H-indol-3-ylamino)benzoic acid?
3-amino-4-(1H-indol-3-ylamino)benzoic acid has a molecular weight of 267.29 g/mol, XLogP of 3.19, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1H-indol-3-ylamino)benzoic acid is sourced from PubChem (CID 115127592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).