N-(1-phenylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride

C20H31Cl2N3O — CID 119863000

IUPACN-(1-phenylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NC1CCN(c2ccccc2)CC1)C1CC2CCCCC2N1
InChIInChI=1S/C20H29N3O.2ClH/c24-20(19-14-15-6-4-5-9-18(15)22-19)21-16-10-12-23(13-11-16)17-7-2-1-3-8-17;;/h1-3,7-8,15-16,18-19,22H,4-6,9-14H2,(H,21,24);2*1H
InChIKeyJAVKJNHARHWVHL-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.54
Rot. Bonds3

About N-(1-phenylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride

N-(1-phenylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride (PubChem CID 119863000) has the molecular formula C20H31Cl2N3O and a molecular weight of 400.39 g/mol. Its IUPAC name is N-(1-phenylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(1-phenylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
PubChem CID119863000
Molecular FormulaC20H31Cl2N3O
Molecular Weight400.39 g/mol
Exact Mass399.18
IUPAC NameN-(1-phenylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NC1CCN(c2ccccc2)CC1)C1CC2CCCCC2N1
InChIInChI=1S/C20H29N3O.2ClH/c24-20(19-14-15-6-4-5-9-18(15)22-19)21-16-10-12-23(13-11-16)17-7-2-1-3-8-17;;/h1-3,7-8,15-16,18-19,22H,4-6,9-14H2,(H,21,24);2*1H
InChIKeyJAVKJNHARHWVHL-UHFFFAOYSA-N
XLogP3.54
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-phenylpiperidin-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119888760
N-[1-(phenylcarbamoyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119276912
N-[1-(2-phenylethyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119844573
N-[1-(3-phenylpropanoyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119295776
N-(1-acetylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119112186
N-cyclopropyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24711712
N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119868533
N-(1-cyclopropylsulfonylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119341222
N-(1-ethylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119831836
N-[1-(furan-2-carbonyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119277089
N-(thian-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119313222
N-(4-hydroxycyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24706207

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The IUPAC name of N-(1-phenylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride (CID 119863000) is N-(1-phenylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-(1-phenylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The canonical SMILES for N-(1-phenylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride is Cl.Cl.O=C(NC1CCN(c2ccccc2)CC1)C1CC2CCCCC2N1.
What is the InChIKey of N-(1-phenylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The InChIKey is JAVKJNHARHWVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O.2ClH/c24-20(19-14-15-6-4-5-9-18(15)22-19)21-16-10-12-23(13-11-16)17-7-2-1-3-8-17;;/h1-3,7-8,15-16,18-19,22H,4-6,9-14H2,(H,21,24);2*1H.
What are the key properties of N-(1-phenylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
N-(1-phenylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride has a molecular weight of 400.39 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 119863000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).