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

C19H27Cl2N5O — CID 119856952

IUPACN-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
SMILESCCn1cnnc1-c1cccc(NC(=O)C2CC3CCCCC3N2)c1.Cl.Cl
InChIInChI=1S/C19H25N5O.2ClH/c1-2-24-12-20-23-18(24)14-7-5-8-15(10-14)21-19(25)17-11-13-6-3-4-9-16(13)22-17;;/h5,7-8,10,12-13,16-17,22H,2-4,6,9,11H2,1H3,(H,21,25);2*1H
InChIKeyODJCJDLNEIYUKU-UHFFFAOYSA-N
MW412.37 g/mol
LogP3.67
Rot. Bonds4

About 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

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 (PubChem CID 119856952) has the molecular formula C19H27Cl2N5O and a molecular weight of 412.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
PubChem CID119856952
Molecular FormulaC19H27Cl2N5O
Molecular Weight412.37 g/mol
Exact Mass411.16
IUPAC NameN-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
SMILESCCn1cnnc1-c1cccc(NC(=O)C2CC3CCCCC3N2)c1.Cl.Cl
InChIInChI=1S/C19H25N5O.2ClH/c1-2-24-12-20-23-18(24)14-7-5-8-15(10-14)21-19(25)17-11-13-6-3-4-9-16(13)22-17;;/h5,7-8,10,12-13,16-17,22H,2-4,6,9,11H2,1H3,(H,21,25);2*1H
InChIKeyODJCJDLNEIYUKU-UHFFFAOYSA-N
XLogP3.67
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119276450
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119856957
N-(3-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24699251
3-amino-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119856940
N-[3-(2-methylpyrimidin-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119280482
N-[3-(2-methoxyphenyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119281223
N-(3-propoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119284767
cis-(1S,3R)-3-[[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065292
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid
CID 61157479
N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119293654
cis-(1R,2S)-N-[3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 32580350
N-(3,5-dimethylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119263211

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1cnnc1-c1cccc(NC(=O)C2CC3CCCCC3N2)c1.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is ODJCJDLNEIYUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O.2ClH/c1-2-24-12-20-23-18(24)14-7-5-8-15(10-14)21-19(25)17-11-13-6-3-4-9-16(13)22-17;;/h5,7-8,10,12-13,16-17,22H,2-4,6,9,11H2,1H3,(H,21,25);2*1H.
What are the key properties of 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?
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 has a molecular weight of 412.37 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 119856952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).