N-[4-(pyridin-2-ylamino)butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C18H28N4O — CID 119874683

IUPACN-[4-(pyridin-2-ylamino)butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(NCCCCNc1ccccn1)C1CC2CCCCC2N1
InChIInChI=1S/C18H28N4O/c23-18(16-13-14-7-1-2-8-15(14)22-16)21-12-6-5-11-20-17-9-3-4-10-19-17/h3-4,9-10,14-16,22H,1-2,5-8,11-13H2,(H,19,20)(H,21,23)
InChIKeyGOHXIFISNUHFNK-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.31
Rot. Bonds7

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

N-[4-(pyridin-2-ylamino)butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119874683) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is N-[4-(pyridin-2-ylamino)butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(pyridin-2-ylamino)butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119874683
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC NameN-[4-(pyridin-2-ylamino)butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(NCCCCNc1ccccn1)C1CC2CCCCC2N1
InChIInChI=1S/C18H28N4O/c23-18(16-13-14-7-1-2-8-15(14)22-16)21-12-6-5-11-20-17-9-3-4-10-19-17/h3-4,9-10,14-16,22H,1-2,5-8,11-13H2,(H,19,20)(H,21,23)
InChIKeyGOHXIFISNUHFNK-UHFFFAOYSA-N
XLogP2.31
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119323821
N-pyridin-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66470963
N-(2-pyrazol-1-ylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 61461180
N-pent-4-ynyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 106221910
N-(3-cyclopentylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103795254
N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119874720
N-(2-phenylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119272240
N-[3-[(4-fluorobenzoyl)amino]propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119323217
N-[3-(1-phenylethoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119273555
N-(3-cyclopentylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119289828
N-[2-(2,6-difluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119288885
N-[3-(pyridin-2-ylamino)propyl]pyrrolidine-3-carboxamide
CID 119854606

Frequently Asked Questions

What is the IUPAC name of N-[4-(pyridin-2-ylamino)butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[4-(pyridin-2-ylamino)butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119874683) is N-[4-(pyridin-2-ylamino)butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-(pyridin-2-ylamino)butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-(pyridin-2-ylamino)butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is O=C(NCCCCNc1ccccn1)C1CC2CCCCC2N1.
What is the InChIKey of N-[4-(pyridin-2-ylamino)butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is GOHXIFISNUHFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c23-18(16-13-14-7-1-2-8-15(14)22-16)21-12-6-5-11-20-17-9-3-4-10-19-17/h3-4,9-10,14-16,22H,1-2,5-8,11-13H2,(H,19,20)(H,21,23).
What are the key properties of N-[4-(pyridin-2-ylamino)butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[4-(pyridin-2-ylamino)butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 316.45 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(pyridin-2-ylamino)butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119874683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).