N-(4-methylpent-1-yn-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C15H24N2O — CID 114202418

IUPACN-(4-methylpent-1-yn-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESC#CC(NC(=O)C1CC2CCCCC2N1)C(C)C
InChIInChI=1S/C15H24N2O/c1-4-12(10(2)3)17-15(18)14-9-11-7-5-6-8-13(11)16-14/h1,10-14,16H,5-9H2,2-3H3,(H,17,18)
InChIKeyXWQCRXYJVURQDH-UHFFFAOYSA-N
MW248.37 g/mol
LogP1.68
Rot. Bonds3

About N-(4-methylpent-1-yn-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-(4-methylpent-1-yn-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 114202418) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is N-(4-methylpent-1-yn-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylpent-1-yn-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID114202418
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC NameN-(4-methylpent-1-yn-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESC#CC(NC(=O)C1CC2CCCCC2N1)C(C)C
InChIInChI=1S/C15H24N2O/c1-4-12(10(2)3)17-15(18)14-9-11-7-5-6-8-13(11)16-14/h1,10-14,16H,5-9H2,2-3H3,(H,17,18)
InChIKeyXWQCRXYJVURQDH-UHFFFAOYSA-N
XLogP1.68
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-methylpent-1-yn-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[(1R)-1-cyclopentylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 81389607
N-(5-methylhexan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43579335
N-(1-hydroxy-4-methylpentan-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103796563
methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride
CID 119274284
N-[1-(oxan-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119333944
N-[1-(5-methylfuran-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43703395
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-cyclopropylacetic acid
CID 62695071
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)prop-2-yn-1-one
CID 116549262
(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbohydrazide
CID 124677412
N-cyclopropyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24711712
N-octan-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 106025873
N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119863514

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpent-1-yn-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-(4-methylpent-1-yn-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 114202418) is N-(4-methylpent-1-yn-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-(4-methylpent-1-yn-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-(4-methylpent-1-yn-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is C#CC(NC(=O)C1CC2CCCCC2N1)C(C)C.
What is the InChIKey of N-(4-methylpent-1-yn-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is XWQCRXYJVURQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-4-12(10(2)3)17-15(18)14-9-11-7-5-6-8-13(11)16-14/h1,10-14,16H,5-9H2,2-3H3,(H,17,18).
What are the key properties of N-(4-methylpent-1-yn-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-(4-methylpent-1-yn-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 248.37 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpent-1-yn-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 114202418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).