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

C13H16N2O2 — CID 67987194

IUPAC4-amino-3-methyl-7-propan-2-yl-1H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2c(C(C)C)ccc(N)c12
InChIInChI=1S/C13H16N2O2/c1-6(2)8-4-5-9(14)10-7(3)11(13(16)17)15-12(8)10/h4-6,15H,14H2,1-3H3,(H,16,17)
InChIKeyJNDOOKGZSMSWAP-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.88
Rot. Bonds2

About 4-amino-3-methyl-7-propan-2-yl-1H-indole-2-carboxylic acid

4-amino-3-methyl-7-propan-2-yl-1H-indole-2-carboxylic acid (PubChem CID 67987194) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-amino-3-methyl-7-propan-2-yl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4-amino-3-methyl-7-propan-2-yl-1H-indole-2-carboxylic acid
PubChem CID67987194
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name4-amino-3-methyl-7-propan-2-yl-1H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2c(C(C)C)ccc(N)c12
InChIInChI=1S/C13H16N2O2/c1-6(2)8-4-5-9(14)10-7(3)11(13(16)17)15-12(8)10/h4-6,15H,14H2,1-3H3,(H,16,17)
InChIKeyJNDOOKGZSMSWAP-UHFFFAOYSA-N
XLogP2.88
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methyl-7-propan-2-yl-1H-indole-2-carboxylic acid?
The IUPAC name of 4-amino-3-methyl-7-propan-2-yl-1H-indole-2-carboxylic acid (CID 67987194) is 4-amino-3-methyl-7-propan-2-yl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4-amino-3-methyl-7-propan-2-yl-1H-indole-2-carboxylic acid?
The canonical SMILES for 4-amino-3-methyl-7-propan-2-yl-1H-indole-2-carboxylic acid is Cc1c(C(=O)O)[nH]c2c(C(C)C)ccc(N)c12.
What is the InChIKey of 4-amino-3-methyl-7-propan-2-yl-1H-indole-2-carboxylic acid?
The InChIKey is JNDOOKGZSMSWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-6(2)8-4-5-9(14)10-7(3)11(13(16)17)15-12(8)10/h4-6,15H,14H2,1-3H3,(H,16,17).
What are the key properties of 4-amino-3-methyl-7-propan-2-yl-1H-indole-2-carboxylic acid?
4-amino-3-methyl-7-propan-2-yl-1H-indole-2-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 2.88, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methyl-7-propan-2-yl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 67987194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).