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

C21H30N2O3 — CID 119328324

IUPACN-[3-methyl-4-(oxan-4-yloxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCc1cc(NC(=O)C2CC3CCCCC3N2)ccc1OC1CCOCC1
InChIInChI=1S/C21H30N2O3/c1-14-12-16(6-7-20(14)26-17-8-10-25-11-9-17)22-21(24)19-13-15-4-2-3-5-18(15)23-19/h6-7,12,15,17-19,23H,2-5,8-11,13H2,1H3,(H,22,24)
InChIKeyWUDBBQMBPHDMEI-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.41
Rot. Bonds4

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

N-[3-methyl-4-(oxan-4-yloxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119328324) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is N-[3-methyl-4-(oxan-4-yloxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-4-(oxan-4-yloxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119328324
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC NameN-[3-methyl-4-(oxan-4-yloxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCc1cc(NC(=O)C2CC3CCCCC3N2)ccc1OC1CCOCC1
InChIInChI=1S/C21H30N2O3/c1-14-12-16(6-7-20(14)26-17-8-10-25-11-9-17)22-21(24)19-13-15-4-2-3-5-18(15)23-19/h6-7,12,15,17-19,23H,2-5,8-11,13H2,1H3,(H,22,24)
InChIKeyWUDBBQMBPHDMEI-UHFFFAOYSA-N
XLogP3.41
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-methyl-4-(oxan-4-yloxy)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119328337
N-(4-carbamoyl-3-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119318631
N-[3-(difluoromethoxy)-4-methylphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119325408
N-(3-acetamido-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119278933
N-(3-chloro-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119263900
N-[4-methyl-3-(methylsulfamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119270677
N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119321959
N-(3-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24699251
N-(4-fluoro-3-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 114839778
N-(3-carbamoyl-4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119316558
N-(3-chloro-4-ethoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119285013
N-(4-bromo-3-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119290156

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(oxan-4-yloxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[3-methyl-4-(oxan-4-yloxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119328324) is N-[3-methyl-4-(oxan-4-yloxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[3-methyl-4-(oxan-4-yloxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[3-methyl-4-(oxan-4-yloxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is Cc1cc(NC(=O)C2CC3CCCCC3N2)ccc1OC1CCOCC1.
What is the InChIKey of N-[3-methyl-4-(oxan-4-yloxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is WUDBBQMBPHDMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-14-12-16(6-7-20(14)26-17-8-10-25-11-9-17)22-21(24)19-13-15-4-2-3-5-18(15)23-19/h6-7,12,15,17-19,23H,2-5,8-11,13H2,1H3,(H,22,24).
What are the key properties of N-[3-methyl-4-(oxan-4-yloxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[3-methyl-4-(oxan-4-yloxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 358.48 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(oxan-4-yloxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119328324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).