3-[(propan-2-ylamino)methyl]-1H-indole-6-carboxylic acid

C13H16N2O2 — CID 117178714

IUPAC3-[(propan-2-ylamino)methyl]-1H-indole-6-carboxylic acid
SMILESCC(C)NCc1c[nH]c2cc(C(=O)O)ccc12
InChIInChI=1S/C13H16N2O2/c1-8(2)14-6-10-7-15-12-5-9(13(16)17)3-4-11(10)12/h3-5,7-8,14-15H,6H2,1-2H3,(H,16,17)
InChIKeyLBVVAFZDATZFHD-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.36
Rot. Bonds4

About 3-[(propan-2-ylamino)methyl]-1H-indole-6-carboxylic acid

3-[(propan-2-ylamino)methyl]-1H-indole-6-carboxylic acid (PubChem CID 117178714) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-[(propan-2-ylamino)methyl]-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-[(propan-2-ylamino)methyl]-1H-indole-6-carboxylic acid
PubChem CID117178714
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-[(propan-2-ylamino)methyl]-1H-indole-6-carboxylic acid
SMILESCC(C)NCc1c[nH]c2cc(C(=O)O)ccc12
InChIInChI=1S/C13H16N2O2/c1-8(2)14-6-10-7-15-12-5-9(13(16)17)3-4-11(10)12/h3-5,7-8,14-15H,6H2,1-2H3,(H,16,17)
InChIKeyLBVVAFZDATZFHD-UHFFFAOYSA-N
XLogP2.36
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(propan-2-ylamino)methyl]-1H-indole-6-carboxylic acid?
The IUPAC name of 3-[(propan-2-ylamino)methyl]-1H-indole-6-carboxylic acid (CID 117178714) is 3-[(propan-2-ylamino)methyl]-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-[(propan-2-ylamino)methyl]-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-[(propan-2-ylamino)methyl]-1H-indole-6-carboxylic acid is CC(C)NCc1c[nH]c2cc(C(=O)O)ccc12.
What is the InChIKey of 3-[(propan-2-ylamino)methyl]-1H-indole-6-carboxylic acid?
The InChIKey is LBVVAFZDATZFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-8(2)14-6-10-7-15-12-5-9(13(16)17)3-4-11(10)12/h3-5,7-8,14-15H,6H2,1-2H3,(H,16,17).
What are the key properties of 3-[(propan-2-ylamino)methyl]-1H-indole-6-carboxylic acid?
3-[(propan-2-ylamino)methyl]-1H-indole-6-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(propan-2-ylamino)methyl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 117178714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).