N-(2-ethyl-1,3-benzoxazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

C18H24ClN3O2 — CID 119290749

IUPACN-(2-ethyl-1,3-benzoxazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCCc1nc2cc(NC(=O)C3CC4CCCCC4N3)ccc2o1.Cl
InChIInChI=1S/C18H23N3O2.ClH/c1-2-17-21-14-10-12(7-8-16(14)23-17)19-18(22)15-9-11-5-3-4-6-13(11)20-15;/h7-8,10-11,13,15,20H,2-6,9H2,1H3,(H,19,22);1H
InChIKeyODBCCERIOJSBKJ-UHFFFAOYSA-N
MW349.86 g/mol
LogP3.67
Rot. Bonds3

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

N-(2-ethyl-1,3-benzoxazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119290749) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is N-(2-ethyl-1,3-benzoxazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-ethyl-1,3-benzoxazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119290749
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC NameN-(2-ethyl-1,3-benzoxazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCCc1nc2cc(NC(=O)C3CC4CCCCC4N3)ccc2o1.Cl
InChIInChI=1S/C18H23N3O2.ClH/c1-2-17-21-14-10-12(7-8-16(14)23-17)19-18(22)15-9-11-5-3-4-6-13(11)20-15;/h7-8,10-11,13,15,20H,2-6,9H2,1H3,(H,19,22);1H
InChIKeyODBCCERIOJSBKJ-UHFFFAOYSA-N
XLogP3.67
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethyl-1,3-benzoxazol-5-yl)piperidine-2-carboxamide;hydrochloride
CID 119290748
N-(2-cyclopropyl-1,3-benzoxazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119342235
(2R)-N-(2-ethyl-1,3-benzoxazol-5-yl)oxolane-2-carboxamide
CID 94194100
N-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43103078
(2R,3R)-N-(2-ethyl-1,3-benzoxazol-5-yl)-3-methyloxolane-2-carboxamide
CID 96997193
N-(2-ethyl-1,3-benzoxazol-5-yl)morpholine-2-carboxamide;hydrochloride
CID 119725986
N-(3,5-dimethylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119263211
N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119885308
N-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119322894
N-(3-carbamoyl-4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119316558
N-(4-carbamoyl-3-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119318631
N-(3-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24699251

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-1,3-benzoxazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-(2-ethyl-1,3-benzoxazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119290749) is N-(2-ethyl-1,3-benzoxazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-ethyl-1,3-benzoxazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-(2-ethyl-1,3-benzoxazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is CCc1nc2cc(NC(=O)C3CC4CCCCC4N3)ccc2o1.Cl.
What is the InChIKey of N-(2-ethyl-1,3-benzoxazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is ODBCCERIOJSBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2.ClH/c1-2-17-21-14-10-12(7-8-16(14)23-17)19-18(22)15-9-11-5-3-4-6-13(11)20-15;/h7-8,10-11,13,15,20H,2-6,9H2,1H3,(H,19,22);1H.
What are the key properties of N-(2-ethyl-1,3-benzoxazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-(2-ethyl-1,3-benzoxazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 349.86 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-1,3-benzoxazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119290749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).