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

C16H22BrClN2O — CID 119280612

IUPACN-[(2-bromophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1ccccc1Br)C1CC2CCCCC2N1
InChIInChI=1S/C16H21BrN2O.ClH/c17-13-7-3-1-6-12(13)10-18-16(20)15-9-11-5-2-4-8-14(11)19-15;/h1,3,6-7,11,14-15,19H,2,4-5,8-10H2,(H,18,20);1H
InChIKeySWBVYXDBYHIFNC-UHFFFAOYSA-N
MW373.72 g/mol
LogP3.41
Rot. Bonds3

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

N-[(2-bromophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119280612) has the molecular formula C16H22BrClN2O and a molecular weight of 373.72 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119280612
Molecular FormulaC16H22BrClN2O
Molecular Weight373.72 g/mol
Exact Mass372.06
IUPAC NameN-[(2-bromophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1ccccc1Br)C1CC2CCCCC2N1
InChIInChI=1S/C16H21BrN2O.ClH/c17-13-7-3-1-6-12(13)10-18-16(20)15-9-11-5-2-4-8-14(11)19-15;/h1,3,6-7,11,14-15,19H,2,4-5,8-10H2,(H,18,20);1H
InChIKeySWBVYXDBYHIFNC-UHFFFAOYSA-N
XLogP3.41
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.72
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24708482
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119276884
N-[[2-(difluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119276984
N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119275603
N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119845603
N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119275604
N-[[2-(propoxymethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119295267
(2S)-N-[(2-bromophenyl)methyl]pyrrolidine-2-carboxamide
CID 61402429
N-[(2,4,5-trimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119271840
N-[(4-methyl-2-methylsulfanylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119339618
N-[[3-(hydroxymethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103796363
N-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119270124

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[(2-bromophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119280612) is N-[(2-bromophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is Cl.O=C(NCc1ccccc1Br)C1CC2CCCCC2N1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is SWBVYXDBYHIFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O.ClH/c17-13-7-3-1-6-12(13)10-18-16(20)15-9-11-5-2-4-8-14(11)19-15;/h1,3,6-7,11,14-15,19H,2,4-5,8-10H2,(H,18,20);1H.
What are the key properties of N-[(2-bromophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-[(2-bromophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 373.72 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119280612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).