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

C21H31N3O2 — CID 119321959

IUPACN-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCc1ccc(NC(=O)C2CC3CCCCC3N2)cc1NC(=O)C(C)(C)C
InChIInChI=1S/C21H31N3O2/c1-13-9-10-15(12-17(13)24-20(26)21(2,3)4)22-19(25)18-11-14-7-5-6-8-16(14)23-18/h9-10,12,14,16,18,23H,5-8,11H2,1-4H3,(H,22,25)(H,24,26)
InChIKeyZGKKDCOPTLNIQR-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.84
Rot. Bonds3

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

N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119321959) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119321959
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC NameN-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCc1ccc(NC(=O)C2CC3CCCCC3N2)cc1NC(=O)C(C)(C)C
InChIInChI=1S/C21H31N3O2/c1-13-9-10-15(12-17(13)24-20(26)21(2,3)4)22-19(25)18-11-14-7-5-6-8-16(14)23-18/h9-10,12,14,16,18,23H,5-8,11H2,1-4H3,(H,22,25)(H,24,26)
InChIKeyZGKKDCOPTLNIQR-UHFFFAOYSA-N
XLogP3.84
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(tert-butylsulfamoyl)-4-methylphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119332388
N-[4-methyl-3-(methylsulfamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119270677
N-(3-carbamoyl-4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119316558
N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119283991
N-(3-acetamido-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119278933
N-(3-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24699251
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-(4-chloro-2-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119262288
N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]piperidine-4-carboxamide
CID 119321965
N-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43103078
N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-2-hydroxycyclopentane-1-carboxamide
CID 110015790

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119321959) is N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is Cc1ccc(NC(=O)C2CC3CCCCC3N2)cc1NC(=O)C(C)(C)C.
What is the InChIKey of N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is ZGKKDCOPTLNIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-13-9-10-15(12-17(13)24-20(26)21(2,3)4)22-19(25)18-11-14-7-5-6-8-16(14)23-18/h9-10,12,14,16,18,23H,5-8,11H2,1-4H3,(H,22,25)(H,24,26).
What are the key properties of N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 357.50 g/mol, XLogP of 3.84, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119321959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).