3-amino-1H-indole-4-carboxylic acid

C9H8N2O2 — CID 83481883

IUPAC3-amino-1H-indole-4-carboxylic acid
SMILESNc1c[nH]c2cccc(C(=O)O)c12
InChIInChI=1S/C9H8N2O2/c10-6-4-11-7-3-1-2-5(8(6)7)9(12)13/h1-4,11H,10H2,(H,12,13)
InChIKeyBYBYTHJADJSKJN-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.45
Rot. Bonds1

About 3-amino-1H-indole-4-carboxylic acid

3-amino-1H-indole-4-carboxylic acid (PubChem CID 83481883) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3-amino-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name3-amino-1H-indole-4-carboxylic acid
PubChem CID83481883
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name3-amino-1H-indole-4-carboxylic acid
SMILESNc1c[nH]c2cccc(C(=O)O)c12
InChIInChI=1S/C9H8N2O2/c10-6-4-11-7-3-1-2-5(8(6)7)9(12)13/h1-4,11H,10H2,(H,12,13)
InChIKeyBYBYTHJADJSKJN-UHFFFAOYSA-N
XLogP1.45
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(ethylsulfonylmethyl)-1H-indole-4-carboxylic acid
CID 117171550
4-fluoro-1H-indol-3-amine
CID 82417499
2-(4-fluoro-1H-indole-3-carbonyl)benzoic acid
CID 82782160
2-(4-bromo-1H-indole-3-carbonyl)benzoic acid
CID 115351658
4-methylsulfanyl-1H-indole-3-carboxylic acid
CID 83916577
4-amino-5-bromo-1H-indole-3-carboxylic acid
CID 83671342
1H-indole-2,3,4-tricarboxylic acid
CID 150336310
2-aminobenzene-1,3-dicarboxylic acid;cobalt
CID 174944347
benzene;naphthalene-1,8-dicarboxylic acid
CID 174823001
3-[(2-chlorophenoxy)methyl]-1H-indole-4-carboxylic acid
CID 117171560
4-(2-phenylethyl)-1H-indole-3-carboxylic acid
CID 174560063
1H-indazole-3,4-dicarboxylic acid
CID 24728738

Frequently Asked Questions

What is the IUPAC name of 3-amino-1H-indole-4-carboxylic acid?
The IUPAC name of 3-amino-1H-indole-4-carboxylic acid (CID 83481883) is 3-amino-1H-indole-4-carboxylic acid.
What is the SMILES notation for 3-amino-1H-indole-4-carboxylic acid?
The canonical SMILES for 3-amino-1H-indole-4-carboxylic acid is Nc1c[nH]c2cccc(C(=O)O)c12.
What is the InChIKey of 3-amino-1H-indole-4-carboxylic acid?
The InChIKey is BYBYTHJADJSKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c10-6-4-11-7-3-1-2-5(8(6)7)9(12)13/h1-4,11H,10H2,(H,12,13).
What are the key properties of 3-amino-1H-indole-4-carboxylic acid?
3-amino-1H-indole-4-carboxylic acid has a molecular weight of 176.17 g/mol, XLogP of 1.45, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1H-indole-4-carboxylic acid is sourced from PubChem (CID 83481883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).