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

C20H24N4O — CID 119280482

IUPACN-[3-(2-methylpyrimidin-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCc1nccc(-c2cccc(NC(=O)C3CC4CCCCC4N3)c2)n1
InChIInChI=1S/C20H24N4O/c1-13-21-10-9-18(22-13)14-6-4-7-16(11-14)23-20(25)19-12-15-5-2-3-8-17(15)24-19/h4,6-7,9-11,15,17,19,24H,2-3,5,8,12H2,1H3,(H,23,25)
InChIKeyTXHBNYJJPAAEQP-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.31
Rot. Bonds3

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

N-[3-(2-methylpyrimidin-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119280482) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[3-(2-methylpyrimidin-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methylpyrimidin-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119280482
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC NameN-[3-(2-methylpyrimidin-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCc1nccc(-c2cccc(NC(=O)C3CC4CCCCC4N3)c2)n1
InChIInChI=1S/C20H24N4O/c1-13-21-10-9-18(22-13)14-6-4-7-16(11-14)23-20(25)19-12-15-5-2-3-8-17(15)24-19/h4,6-7,9-11,15,17,19,24H,2-3,5,8,12H2,1H3,(H,23,25)
InChIKeyTXHBNYJJPAAEQP-UHFFFAOYSA-N
XLogP3.31
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2-methylpyrimidin-4-yl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119280479
N-(3-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24699251
9-amino-N-[3-(2-methylpyrimidin-4-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120985661
N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119276450
2-[[3-(2-methylpyrimidin-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119180289
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119856952
N-[3-(2-methoxyphenyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119281223
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid
CID 61157479
N-[(1R,2S)-2-methylcyclohexyl]-N'-[3-(2-methylpyrimidin-4-yl)phenyl]oxamide
CID 94193234
cis-(1R,2S)-2-(2-methoxyphenyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]cyclopropane-1-carboxamide
CID 99800995
cis-(1S,2R)-2-(2-methoxyphenyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]cyclopropane-1-carboxamide
CID 99801001
4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide
CID 72874124

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpyrimidin-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[3-(2-methylpyrimidin-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119280482) is N-[3-(2-methylpyrimidin-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[3-(2-methylpyrimidin-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[3-(2-methylpyrimidin-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is Cc1nccc(-c2cccc(NC(=O)C3CC4CCCCC4N3)c2)n1.
What is the InChIKey of N-[3-(2-methylpyrimidin-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is TXHBNYJJPAAEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-13-21-10-9-18(22-13)14-6-4-7-16(11-14)23-20(25)19-12-15-5-2-3-8-17(15)24-19/h4,6-7,9-11,15,17,19,24H,2-3,5,8,12H2,1H3,(H,23,25).
What are the key properties of N-[3-(2-methylpyrimidin-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[3-(2-methylpyrimidin-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 336.44 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpyrimidin-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119280482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).