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

C17H28N4O — CID 119293840

IUPACN-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCc1nn(C)c(C)c1CCNC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C17H28N4O/c1-11-14(12(2)21(3)20-11)8-9-18-17(22)16-10-13-6-4-5-7-15(13)19-16/h13,15-16,19H,4-10H2,1-3H3,(H,18,22)
InChIKeyNLUXPQLWGIUVHN-UHFFFAOYSA-N
MW304.44 g/mol
LogP1.62
Rot. Bonds4

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

N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119293840) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119293840
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC NameN-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCc1nn(C)c(C)c1CCNC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C17H28N4O/c1-11-14(12(2)21(3)20-11)8-9-18-17(22)16-10-13-6-4-5-7-15(13)19-16/h13,15-16,19H,4-10H2,1-3H3,(H,18,22)
InChIKeyNLUXPQLWGIUVHN-UHFFFAOYSA-N
XLogP1.62
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 63330423
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 80682620
N-[2-(2,6-difluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119288885
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 106047326
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 54896049
N-[2-(4-hydroxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 61238736
N-(3-methoxypropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119262546
N-[3-(methylamino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119293827
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-2-carboxamide
CID 79236153
methyl 2-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)ethylsulfanyl]acetate
CID 119320150
2-[(2R)-1-methylpiperidin-2-yl]-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 51599887
N-(3-cyclopentylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103795254

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119293840) is N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is Cc1nn(C)c(C)c1CCNC(=O)C1CC2CCCCC2N1.
What is the InChIKey of N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is NLUXPQLWGIUVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-11-14(12(2)21(3)20-11)8-9-18-17(22)16-10-13-6-4-5-7-15(13)19-16/h13,15-16,19H,4-10H2,1-3H3,(H,18,22).
What are the key properties of N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 304.44 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119293840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).