1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydroindole-3-carboxylic acid

C16H22N2O3 — CID 80564305

IUPAC1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydroindole-3-carboxylic acid
SMILESCCC(C)NC(=O)C(C)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C16H22N2O3/c1-4-10(2)17-15(19)11(3)18-9-13(16(20)21)12-7-5-6-8-14(12)18/h5-8,10-11,13H,4,9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyUGHRKEKYJYHKDI-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.98
Rot. Bonds5

About 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydroindole-3-carboxylic acid

1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 80564305) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID80564305
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydroindole-3-carboxylic acid
SMILESCCC(C)NC(=O)C(C)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C16H22N2O3/c1-4-10(2)17-15(19)11(3)18-9-13(16(20)21)12-7-5-6-8-14(12)18/h5-8,10-11,13H,4,9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyUGHRKEKYJYHKDI-UHFFFAOYSA-N
XLogP1.98
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydroindole-3-carboxylic acid (CID 80564305) is 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydroindole-3-carboxylic acid is CCC(C)NC(=O)C(C)N1CC(C(=O)O)c2ccccc21.
What is the InChIKey of 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is UGHRKEKYJYHKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-4-10(2)17-15(19)11(3)18-9-13(16(20)21)12-7-5-6-8-14(12)18/h5-8,10-11,13H,4,9H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydroindole-3-carboxylic acid?
1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 80564305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).