1-[4-(dipropylamino)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C19H32N2O4 — CID 119169264

IUPAC1-[4-(dipropylamino)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCCN(CCC)C(=O)CCC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C19H32N2O4/c1-3-11-20(12-4-2)17(22)9-10-18(23)21-15-8-6-5-7-14(15)13-16(21)19(24)25/h14-16H,3-13H2,1-2H3,(H,24,25)
InChIKeyDQJZHYGSRRLXTA-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.66
Rot. Bonds8

About 1-[4-(dipropylamino)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[4-(dipropylamino)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 119169264) has the molecular formula C19H32N2O4 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[4-(dipropylamino)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(dipropylamino)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID119169264
Molecular FormulaC19H32N2O4
Molecular Weight352.48 g/mol
Exact Mass352.24
IUPAC Name1-[4-(dipropylamino)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCCN(CCC)C(=O)CCC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C19H32N2O4/c1-3-11-20(12-4-2)17(22)9-10-18(23)21-15-8-6-5-7-14(15)13-16(21)19(24)25/h14-16H,3-13H2,1-2H3,(H,24,25)
InChIKeyDQJZHYGSRRLXTA-UHFFFAOYSA-N
XLogP2.66
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dipropylamino)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[4-(dipropylamino)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 119169264) is 1-[4-(dipropylamino)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[4-(dipropylamino)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[4-(dipropylamino)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCCN(CCC)C(=O)CCC(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-[4-(dipropylamino)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is DQJZHYGSRRLXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O4/c1-3-11-20(12-4-2)17(22)9-10-18(23)21-15-8-6-5-7-14(15)13-16(21)19(24)25/h14-16H,3-13H2,1-2H3,(H,24,25).
What are the key properties of 1-[4-(dipropylamino)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[4-(dipropylamino)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 352.48 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dipropylamino)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 119169264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).