3-(2,3-dihydro-1H-indole-2-carbonylamino)-2-methylpropanoic acid

C13H16N2O3 — CID 54462725

IUPAC3-(2,3-dihydro-1H-indole-2-carbonylamino)-2-methylpropanoic acid
SMILESCC(CNC(=O)C1Cc2ccccc2N1)C(=O)O
InChIInChI=1S/C13H16N2O3/c1-8(13(17)18)7-14-12(16)11-6-9-4-2-3-5-10(9)15-11/h2-5,8,11,15H,6-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyXCSLWKAUVBGSMC-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.86
Rot. Bonds4

About 3-(2,3-dihydro-1H-indole-2-carbonylamino)-2-methylpropanoic acid

3-(2,3-dihydro-1H-indole-2-carbonylamino)-2-methylpropanoic acid (PubChem CID 54462725) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-indole-2-carbonylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-indole-2-carbonylamino)-2-methylpropanoic acid
PubChem CID54462725
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-(2,3-dihydro-1H-indole-2-carbonylamino)-2-methylpropanoic acid
SMILESCC(CNC(=O)C1Cc2ccccc2N1)C(=O)O
InChIInChI=1S/C13H16N2O3/c1-8(13(17)18)7-14-12(16)11-6-9-4-2-3-5-10(9)15-11/h2-5,8,11,15H,6-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyXCSLWKAUVBGSMC-UHFFFAOYSA-N
XLogP0.86
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-2-hydroxypropanoic acid
CID 66167597
2-[[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]methyl]butanoic acid
CID 65224491
2-[(2,3-dihydro-1H-indole-2-carbonylamino)methyl]butanoic acid
CID 77061382
(2S)-N-(2,3-dimethylbutyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 64599096
(2S)-N-(4-hydroxy-2-methylbutyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 66089072
3-[(2,3-dihydro-1H-indole-2-carbonylamino)methyl]pentanoic acid
CID 81072634
methyl 3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-2-hydroxypropanoate
CID 107222792
(2R)-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]propanoic acid
CID 54991181
3-(2,3-dihydro-1H-indene-2-carbonylamino)-2-methylpropanoic acid
CID 106892370
3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]propanoic acid
CID 61157648
(2S)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 61147921
(2S)-N-pentyl-2,3-dihydro-1H-indole-2-carboxamide
CID 61148939

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-indole-2-carbonylamino)-2-methylpropanoic acid?
The IUPAC name of 3-(2,3-dihydro-1H-indole-2-carbonylamino)-2-methylpropanoic acid (CID 54462725) is 3-(2,3-dihydro-1H-indole-2-carbonylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1H-indole-2-carbonylamino)-2-methylpropanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1H-indole-2-carbonylamino)-2-methylpropanoic acid is CC(CNC(=O)C1Cc2ccccc2N1)C(=O)O.
What is the InChIKey of 3-(2,3-dihydro-1H-indole-2-carbonylamino)-2-methylpropanoic acid?
The InChIKey is XCSLWKAUVBGSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(13(17)18)7-14-12(16)11-6-9-4-2-3-5-10(9)15-11/h2-5,8,11,15H,6-7H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-(2,3-dihydro-1H-indole-2-carbonylamino)-2-methylpropanoic acid?
3-(2,3-dihydro-1H-indole-2-carbonylamino)-2-methylpropanoic acid has a molecular weight of 248.28 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-indole-2-carbonylamino)-2-methylpropanoic acid is sourced from PubChem (CID 54462725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).