N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride

C16H27Cl2N5O — CID 119841168

IUPACN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
SMILESCC(NC(=O)C1CC2CCCCC2N1)c1nnc2n1CCC2.Cl.Cl
InChIInChI=1S/C16H25N5O.2ClH/c1-10(15-20-19-14-7-4-8-21(14)15)17-16(22)13-9-11-5-2-3-6-12(11)18-13;;/h10-13,18H,2-9H2,1H3,(H,17,22);2*1H
InChIKeyOOKWDMGCOIYFQH-UHFFFAOYSA-N
MW376.33 g/mol
LogP2.17
Rot. Bonds3

About N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride

N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride (PubChem CID 119841168) has the molecular formula C16H27Cl2N5O and a molecular weight of 376.33 g/mol. Its IUPAC name is N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
PubChem CID119841168
Molecular FormulaC16H27Cl2N5O
Molecular Weight376.33 g/mol
Exact Mass375.16
IUPAC NameN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
SMILESCC(NC(=O)C1CC2CCCCC2N1)c1nnc2n1CCC2.Cl.Cl
InChIInChI=1S/C16H25N5O.2ClH/c1-10(15-20-19-14-7-4-8-21(14)15)17-16(22)13-9-11-5-2-3-6-12(11)18-13;;/h10-13,18H,2-9H2,1H3,(H,17,22);2*1H
InChIKeyOOKWDMGCOIYFQH-UHFFFAOYSA-N
XLogP2.17
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride with MolForge

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Related Compounds

(2S)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]piperidine-2-carboxamide
CID 103813441
N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119858931
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 63007072
N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 119839910
N-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119307498
3-amino-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopentane-1-carboxamide
CID 66010190
4-(aminomethyl)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 79511671
1-cyclopentyl-3-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
CID 97211815
(1R)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 37168594
(1R)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 37168598
N-[1-(2,6-difluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119285511
N-[1-(1H-benzimidazol-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119834520

Frequently Asked Questions

What is the IUPAC name of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The IUPAC name of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride (CID 119841168) is N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride is CC(NC(=O)C1CC2CCCCC2N1)c1nnc2n1CCC2.Cl.Cl.
What is the InChIKey of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The InChIKey is OOKWDMGCOIYFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O.2ClH/c1-10(15-20-19-14-7-4-8-21(14)15)17-16(22)13-9-11-5-2-3-6-12(11)18-13;;/h10-13,18H,2-9H2,1H3,(H,17,22);2*1H.
What are the key properties of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride has a molecular weight of 376.33 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 119841168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).