7-amino-3-propan-2-yl-1H-indole-5-carboxylic acid

C12H14N2O2 — CID 91185391

IUPAC7-amino-3-propan-2-yl-1H-indole-5-carboxylic acid
SMILESCC(C)c1c[nH]c2c(N)cc(C(=O)O)cc12
InChIInChI=1S/C12H14N2O2/c1-6(2)9-5-14-11-8(9)3-7(12(15)16)4-10(11)13/h3-6,14H,13H2,1-2H3,(H,15,16)
InChIKeyFDIKLLWEHTXIHT-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.57
Rot. Bonds2

About 7-amino-3-propan-2-yl-1H-indole-5-carboxylic acid

7-amino-3-propan-2-yl-1H-indole-5-carboxylic acid (PubChem CID 91185391) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 7-amino-3-propan-2-yl-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name7-amino-3-propan-2-yl-1H-indole-5-carboxylic acid
PubChem CID91185391
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name7-amino-3-propan-2-yl-1H-indole-5-carboxylic acid
SMILESCC(C)c1c[nH]c2c(N)cc(C(=O)O)cc12
InChIInChI=1S/C12H14N2O2/c1-6(2)9-5-14-11-8(9)3-7(12(15)16)4-10(11)13/h3-6,14H,13H2,1-2H3,(H,15,16)
InChIKeyFDIKLLWEHTXIHT-UHFFFAOYSA-N
XLogP2.57
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-amino-3-propan-2-yl-1H-indole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-propan-2-yl-1H-indole-5-carboxylic acid?
The IUPAC name of 7-amino-3-propan-2-yl-1H-indole-5-carboxylic acid (CID 91185391) is 7-amino-3-propan-2-yl-1H-indole-5-carboxylic acid.
What is the SMILES notation for 7-amino-3-propan-2-yl-1H-indole-5-carboxylic acid?
The canonical SMILES for 7-amino-3-propan-2-yl-1H-indole-5-carboxylic acid is CC(C)c1c[nH]c2c(N)cc(C(=O)O)cc12.
What is the InChIKey of 7-amino-3-propan-2-yl-1H-indole-5-carboxylic acid?
The InChIKey is FDIKLLWEHTXIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-6(2)9-5-14-11-8(9)3-7(12(15)16)4-10(11)13/h3-6,14H,13H2,1-2H3,(H,15,16).
What are the key properties of 7-amino-3-propan-2-yl-1H-indole-5-carboxylic acid?
7-amino-3-propan-2-yl-1H-indole-5-carboxylic acid has a molecular weight of 218.26 g/mol, XLogP of 2.57, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-propan-2-yl-1H-indole-5-carboxylic acid is sourced from PubChem (CID 91185391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).