N-[4-(diethylamino)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C17H31N3O2 — CID 119291988

IUPACN-[4-(diethylamino)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCCN(CC)C(=O)CCCNC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C17H31N3O2/c1-3-20(4-2)16(21)10-7-11-18-17(22)15-12-13-8-5-6-9-14(13)19-15/h13-15,19H,3-12H2,1-2H3,(H,18,22)
InChIKeyFWIQUUKIQAYUQX-UHFFFAOYSA-N
MW309.45 g/mol
LogP1.67
Rot. Bonds7

About N-[4-(diethylamino)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[4-(diethylamino)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119291988) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is N-[4-(diethylamino)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119291988
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC NameN-[4-(diethylamino)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCCN(CC)C(=O)CCCNC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C17H31N3O2/c1-3-20(4-2)16(21)10-7-11-18-17(22)15-12-13-8-5-6-9-14(13)19-15/h13-15,19H,3-12H2,1-2H3,(H,18,22)
InChIKeyFWIQUUKIQAYUQX-UHFFFAOYSA-N
XLogP1.67
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-(diethylamino)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride
CID 119268693
N-(3-methoxypropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119262546
N-(4-ethoxybutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119288793
N-[3-[ethyl(methylsulfonyl)amino]propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119299945
N-[4-(cyclopropylamino)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 79377074
N-(3-cyclopentylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103795254
N-(3-cyclopentylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119289828
N-pent-4-ynyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 106221910
N-[3-(methylamino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119293827
N-(3,3,3-trifluoropropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 63227285
N-[2-[cyclopentyl(methyl)amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 63316025
N-[2-[butan-2-yl(methyl)amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103814226

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[4-(diethylamino)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119291988) is N-[4-(diethylamino)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-(diethylamino)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-(diethylamino)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CCN(CC)C(=O)CCCNC(=O)C1CC2CCCCC2N1.
What is the InChIKey of N-[4-(diethylamino)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is FWIQUUKIQAYUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-3-20(4-2)16(21)10-7-11-18-17(22)15-12-13-8-5-6-9-14(13)19-15/h13-15,19H,3-12H2,1-2H3,(H,18,22).
What are the key properties of N-[4-(diethylamino)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[4-(diethylamino)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 309.45 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119291988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).