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

C21H29N3O2 — CID 119323821

IUPACN-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(NCCCC(=O)N1Cc2ccccc2C1)C1CC2CCCCC2N1
InChIInChI=1S/C21H29N3O2/c25-20(24-13-16-7-1-2-8-17(16)14-24)10-5-11-22-21(26)19-12-15-6-3-4-9-18(15)23-19/h1-2,7-8,15,18-19,23H,3-6,9-14H2,(H,22,26)
InChIKeyMPKHPJPMARKKEH-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.35
Rot. Bonds5

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

N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119323821) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119323821
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC NameN-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(NCCCC(=O)N1Cc2ccccc2C1)C1CC2CCCCC2N1
InChIInChI=1S/C21H29N3O2/c25-20(24-13-16-7-1-2-8-17(16)14-24)10-5-11-22-21(26)19-12-15-6-3-4-9-18(15)23-19/h1-2,7-8,15,18-19,23H,3-6,9-14H2,(H,22,26)
InChIKeyMPKHPJPMARKKEH-UHFFFAOYSA-N
XLogP2.35
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]piperidine-2-carboxamide
CID 119323819
methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride
CID 119268693
N-[3-(1-phenylethoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119273555
N-[4-(cyclopropylamino)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 79377074
N-[4-(pyridin-2-ylamino)butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119874683
N-(3-cyclopentylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103795254
N-[3-[(4-fluorobenzoyl)amino]propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119323217
N-(2-phenylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119272240
N-[4-(diethylamino)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119291988
N-(3-cyclopentylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119289828
N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119868533
N-[2-(2,6-difluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119288885

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119323821) is N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is O=C(NCCCC(=O)N1Cc2ccccc2C1)C1CC2CCCCC2N1.
What is the InChIKey of N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is MPKHPJPMARKKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c25-20(24-13-16-7-1-2-8-17(16)14-24)10-5-11-22-21(26)19-12-15-6-3-4-9-18(15)23-19/h1-2,7-8,15,18-19,23H,3-6,9-14H2,(H,22,26).
What are the key properties of N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 355.48 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119323821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).