N-[1-(3-phenylpropanoyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

C23H34ClN3O2 — CID 119295776

IUPACN-[1-(3-phenylpropanoyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)C1CC2CCCCC2N1
InChIInChI=1S/C23H33N3O2.ClH/c27-22(11-10-17-6-2-1-3-7-17)26-14-12-19(13-15-26)24-23(28)21-16-18-8-4-5-9-20(18)25-21;/h1-3,6-7,18-21,25H,4-5,8-16H2,(H,24,28);1H
InChIKeyJNBHRQNQJKQPTK-UHFFFAOYSA-N
MW420.00 g/mol
LogP3.07
Rot. Bonds5

About N-[1-(3-phenylpropanoyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

N-[1-(3-phenylpropanoyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119295776) has the molecular formula C23H34ClN3O2 and a molecular weight of 420.00 g/mol. Its IUPAC name is N-[1-(3-phenylpropanoyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(3-phenylpropanoyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119295776
Molecular FormulaC23H34ClN3O2
Molecular Weight420.00 g/mol
Exact Mass419.23
IUPAC NameN-[1-(3-phenylpropanoyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)C1CC2CCCCC2N1
InChIInChI=1S/C23H33N3O2.ClH/c27-22(11-10-17-6-2-1-3-7-17)26-14-12-19(13-15-26)24-23(28)21-16-18-8-4-5-9-20(18)25-21;/h1-3,6-7,18-21,25H,4-5,8-16H2,(H,24,28);1H
InChIKeyJNBHRQNQJKQPTK-UHFFFAOYSA-N
XLogP3.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.00
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-phenylethyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119844573
N-[1-(phenylcarbamoyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119276912
N-(1-phenylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119863000
N-(1-acetylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119112186
5-oxo-N-[1-(3-phenylpropanoyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 110820856
N-[1-(furan-2-carbonyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119277089
N-[1-(3-phenylpropanoyl)piperidin-4-yl]cyclopropanecarboxamide
CID 110820836
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119320456
N-(1-ethylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119831836
N-cyclopropyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24711712
2-amino-3-methoxy-N-[1-(3-phenylpropanoyl)piperidin-4-yl]propanamide;hydrochloride
CID 120986204
N-[1-(3-phenylpropanoyl)piperidin-4-yl]morpholine-2-carboxamide;hydrochloride
CID 119735145

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-phenylpropanoyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[1-(3-phenylpropanoyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119295776) is N-[1-(3-phenylpropanoyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[1-(3-phenylpropanoyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[1-(3-phenylpropanoyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is Cl.O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)C1CC2CCCCC2N1.
What is the InChIKey of N-[1-(3-phenylpropanoyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is JNBHRQNQJKQPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2.ClH/c27-22(11-10-17-6-2-1-3-7-17)26-14-12-19(13-15-26)24-23(28)21-16-18-8-4-5-9-20(18)25-21;/h1-3,6-7,18-21,25H,4-5,8-16H2,(H,24,28);1H.
What are the key properties of N-[1-(3-phenylpropanoyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-[1-(3-phenylpropanoyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 420.00 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-phenylpropanoyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119295776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).