4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methylbutanoic acid

C14H18N2O3 — CID 81072234

IUPAC4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methylbutanoic acid
SMILESCC(CNC(=O)C1CNc2ccccc21)CC(=O)O
InChIInChI=1S/C14H18N2O3/c1-9(6-13(17)18)7-16-14(19)11-8-15-12-5-3-2-4-10(11)12/h2-5,9,11,15H,6-8H2,1H3,(H,16,19)(H,17,18)
InChIKeyJKRCVCAVWWBYDO-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.42
Rot. Bonds5

About 4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methylbutanoic acid

4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methylbutanoic acid (PubChem CID 81072234) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methylbutanoic acid
PubChem CID81072234
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methylbutanoic acid
SMILESCC(CNC(=O)C1CNc2ccccc21)CC(=O)O
InChIInChI=1S/C14H18N2O3/c1-9(6-13(17)18)7-16-14(19)11-8-15-12-5-3-2-4-10(11)12/h2-5,9,11,15H,6-8H2,1H3,(H,16,19)(H,17,18)
InChIKeyJKRCVCAVWWBYDO-UHFFFAOYSA-N
XLogP1.42
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methylbutanoic acid?
The IUPAC name of 4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methylbutanoic acid (CID 81072234) is 4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methylbutanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methylbutanoic acid is CC(CNC(=O)C1CNc2ccccc21)CC(=O)O.
What is the InChIKey of 4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methylbutanoic acid?
The InChIKey is JKRCVCAVWWBYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9(6-13(17)18)7-16-14(19)11-8-15-12-5-3-2-4-10(11)12/h2-5,9,11,15H,6-8H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methylbutanoic acid?
4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methylbutanoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 81072234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).