1-(naphthalene-2-carbonyl)-N-pyrrolidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride

C24H30ClN3O2 — CID 119451739

IUPAC1-(naphthalene-2-carbonyl)-N-pyrrolidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCNC1)C1CC2CCCCC2N1C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H29N3O2.ClH/c28-23(26-20-11-12-25-15-20)22-14-18-7-3-4-8-21(18)27(22)24(29)19-10-9-16-5-1-2-6-17(16)13-19;/h1-2,5-6,9-10,13,18,20-22,25H,3-4,7-8,11-12,14-15H2,(H,26,28);1H
InChIKeyVYTCKAZRTJHWGK-UHFFFAOYSA-N
MW427.98 g/mol
LogP3.51
Rot. Bonds3

About 1-(naphthalene-2-carbonyl)-N-pyrrolidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride

1-(naphthalene-2-carbonyl)-N-pyrrolidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride (PubChem CID 119451739) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is 1-(naphthalene-2-carbonyl)-N-pyrrolidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(naphthalene-2-carbonyl)-N-pyrrolidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
PubChem CID119451739
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC Name1-(naphthalene-2-carbonyl)-N-pyrrolidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCNC1)C1CC2CCCCC2N1C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H29N3O2.ClH/c28-23(26-20-11-12-25-15-20)22-14-18-7-3-4-8-21(18)27(22)24(29)19-10-9-16-5-1-2-6-17(16)13-19;/h1-2,5-6,9-10,13,18,20-22,25H,3-4,7-8,11-12,14-15H2,(H,26,28);1H
InChIKeyVYTCKAZRTJHWGK-UHFFFAOYSA-N
XLogP3.51
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorobenzoyl)-N-piperidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119425030
2-[[1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
CID 119348761
N-[2-(ethylamino)ethyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119506894
1-(2,4-difluorobenzoyl)-N-piperidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119428559
(2S,3aS,7aS)-N-[(3-hydroxycyclohexyl)methyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 154852242
1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119389834
1-(3-chlorobenzoyl)-N-(5-oxopyrrolidin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 154856551
(2S,3aS,7aS)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 166374029
(2S)-N-cyclohexyl-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxamide
CID 10315888
(2S,3aR,7aR)-1-(quinoline-6-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124731470
(2S,3aS,7aS)-1-(3-chlorobenzoyl)-N-(3-oxo-1,2-dihydroinden-1-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 154849388
3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
CID 129466820

Frequently Asked Questions

What is the IUPAC name of 1-(naphthalene-2-carbonyl)-N-pyrrolidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
The IUPAC name of 1-(naphthalene-2-carbonyl)-N-pyrrolidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride (CID 119451739) is 1-(naphthalene-2-carbonyl)-N-pyrrolidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride.
What is the SMILES notation for 1-(naphthalene-2-carbonyl)-N-pyrrolidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
The canonical SMILES for 1-(naphthalene-2-carbonyl)-N-pyrrolidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride is Cl.O=C(NC1CCNC1)C1CC2CCCCC2N1C(=O)c1ccc2ccccc2c1.
What is the InChIKey of 1-(naphthalene-2-carbonyl)-N-pyrrolidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
The InChIKey is VYTCKAZRTJHWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2.ClH/c28-23(26-20-11-12-25-15-20)22-14-18-7-3-4-8-21(18)27(22)24(29)19-10-9-16-5-1-2-6-17(16)13-19;/h1-2,5-6,9-10,13,18,20-22,25H,3-4,7-8,11-12,14-15H2,(H,26,28);1H.
What are the key properties of 1-(naphthalene-2-carbonyl)-N-pyrrolidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
1-(naphthalene-2-carbonyl)-N-pyrrolidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride has a molecular weight of 427.98 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalene-2-carbonyl)-N-pyrrolidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119451739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).