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

C16H21ClN2O — CID 43515239

IUPACN-[(3-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)C1CC2CCCCC2N1
InChIInChI=1S/C16H21ClN2O/c17-13-6-3-4-11(8-13)10-18-16(20)15-9-12-5-1-2-7-14(12)19-15/h3-4,6,8,12,14-15,19H,1-2,5,7,9-10H2,(H,18,20)
InChIKeyUGQHQBVUIHCQLP-UHFFFAOYSA-N
MW292.81 g/mol
LogP2.88
Rot. Bonds3

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

N-[(3-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 43515239) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID43515239
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC NameN-[(3-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)C1CC2CCCCC2N1
InChIInChI=1S/C16H21ClN2O/c17-13-6-3-4-11(8-13)10-18-16(20)15-9-12-5-1-2-7-14(12)19-15/h3-4,6,8,12,14-15,19H,1-2,5,7,9-10H2,(H,18,20)
InChIKeyUGQHQBVUIHCQLP-UHFFFAOYSA-N
XLogP2.88
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-(hydroxymethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103796363
N-[(3-sulfamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119293676
N-[(3-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119284495
N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119300488
N-[[3-(propylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119287350
methyl 2-[3-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]phenoxy]acetate;hydrochloride
CID 119325626
N-[[3-(pyridine-4-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119861012
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119287317
N-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119270124
N-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 62061275
N-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119275113
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119836209

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 43515239) is N-[(3-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is O=C(NCc1cccc(Cl)c1)C1CC2CCCCC2N1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is UGQHQBVUIHCQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c17-13-6-3-4-11(8-13)10-18-16(20)15-9-12-5-1-2-7-14(12)19-15/h3-4,6,8,12,14-15,19H,1-2,5,7,9-10H2,(H,18,20).
What are the key properties of N-[(3-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[(3-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 292.81 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 43515239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).