3-[1H-indole-4-carbonyl(propan-2-yl)amino]propanoic acid

C15H18N2O3 — CID 60832436

IUPAC3-[1H-indole-4-carbonyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1cccc2[nH]ccc12
InChIInChI=1S/C15H18N2O3/c1-10(2)17(9-7-14(18)19)15(20)12-4-3-5-13-11(12)6-8-16-13/h3-6,8,10,16H,7,9H2,1-2H3,(H,18,19)
InChIKeyJYCQBXQRBFOKPP-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.49
Rot. Bonds5

About 3-[1H-indole-4-carbonyl(propan-2-yl)amino]propanoic acid

3-[1H-indole-4-carbonyl(propan-2-yl)amino]propanoic acid (PubChem CID 60832436) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[1H-indole-4-carbonyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[1H-indole-4-carbonyl(propan-2-yl)amino]propanoic acid
PubChem CID60832436
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-[1H-indole-4-carbonyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1cccc2[nH]ccc12
InChIInChI=1S/C15H18N2O3/c1-10(2)17(9-7-14(18)19)15(20)12-4-3-5-13-11(12)6-8-16-13/h3-6,8,10,16H,7,9H2,1-2H3,(H,18,19)
InChIKeyJYCQBXQRBFOKPP-UHFFFAOYSA-N
XLogP2.49
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1H-indole-3-carbonyl(propan-2-yl)amino]propanoic acid
CID 60830552
3-[tert-butyl(1H-indole-4-carbonyl)amino]propanoic acid
CID 60826642
3-[ethyl(1H-indole-4-carbonyl)amino]butanoic acid
CID 62827427
3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
CID 60830374
4-[(2-oxo-1H-pyridine-3-carbonyl)-propan-2-ylamino]butanoic acid
CID 60827419
N-[3-[methyl(propan-2-yl)amino]propyl]-1H-indole-4-carboxamide
CID 103721268
N-(2-hydroxypropyl)-1H-indole-4-carboxamide
CID 43501200
N-(3-methyl-2-propan-2-ylbutyl)-1H-indole-4-carboxamide
CID 102907617
3-[propan-2-yl-[2-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 60830546
(2S)-2-(1H-indole-4-carbonylamino)propanoic acid
CID 93286189
N-methoxy-N-propyl-1H-indole-4-carboxamide
CID 114277166
N-(4-hydroxybutan-2-yl)-1H-indole-4-carboxamide
CID 81043314

Frequently Asked Questions

What is the IUPAC name of 3-[1H-indole-4-carbonyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[1H-indole-4-carbonyl(propan-2-yl)amino]propanoic acid (CID 60832436) is 3-[1H-indole-4-carbonyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[1H-indole-4-carbonyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[1H-indole-4-carbonyl(propan-2-yl)amino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)c1cccc2[nH]ccc12.
What is the InChIKey of 3-[1H-indole-4-carbonyl(propan-2-yl)amino]propanoic acid?
The InChIKey is JYCQBXQRBFOKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10(2)17(9-7-14(18)19)15(20)12-4-3-5-13-11(12)6-8-16-13/h3-6,8,10,16H,7,9H2,1-2H3,(H,18,19).
What are the key properties of 3-[1H-indole-4-carbonyl(propan-2-yl)amino]propanoic acid?
3-[1H-indole-4-carbonyl(propan-2-yl)amino]propanoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1H-indole-4-carbonyl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 60832436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).