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

C14H23N5O — CID 80682620

IUPACN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCn1cnc(CCNC(=O)C2CC3CCCCC3N2)n1
InChIInChI=1S/C14H23N5O/c1-19-9-16-13(18-19)6-7-15-14(20)12-8-10-4-2-3-5-11(10)17-12/h9-12,17H,2-8H2,1H3,(H,15,20)
InChIKeyYTGKWFUMDMGODE-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.39
Rot. Bonds4

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

N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 80682620) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID80682620
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCn1cnc(CCNC(=O)C2CC3CCCCC3N2)n1
InChIInChI=1S/C14H23N5O/c1-19-9-16-13(18-19)6-7-15-14(20)12-8-10-4-2-3-5-11(10)17-12/h9-12,17H,2-8H2,1H3,(H,15,20)
InChIKeyYTGKWFUMDMGODE-UHFFFAOYSA-N
XLogP0.39
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119293840
4-hydroxy-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 80682609
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119336701
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 115989984
N-[2-(4-hydroxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 61238736
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-2-carboxamide
CID 80681957
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-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119304104
N-[2-(2,6-difluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119288885
N-(2-pyrazol-1-ylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 61461180
N-[(1,5-dimethylpyrrol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43620654

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of 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) is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is Cn1cnc(CCNC(=O)C2CC3CCCCC3N2)n1.
What is the InChIKey of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is YTGKWFUMDMGODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O/c1-19-9-16-13(18-19)6-7-15-14(20)12-8-10-4-2-3-5-11(10)17-12/h9-12,17H,2-8H2,1H3,(H,15,20).
What are the key properties of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 277.37 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 80682620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).