N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C28H36N2O5 — CID 55645756

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)C1CC2CCCCC2N1C(=O)c1ccccc1OC
InChIInChI=1S/C28H36N2O5/c1-5-29(18-19-14-15-25(34-3)26(16-19)35-4)28(32)23-17-20-10-6-8-12-22(20)30(23)27(31)21-11-7-9-13-24(21)33-2/h7,9,11,13-16,20,22-23H,5-6,8,10,12,17-18H2,1-4H3
InChIKeyRHCRAFKQBODQDB-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.53
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 55645756) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID55645756
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)C1CC2CCCCC2N1C(=O)c1ccccc1OC
InChIInChI=1S/C28H36N2O5/c1-5-29(18-19-14-15-25(34-3)26(16-19)35-4)28(32)23-17-20-10-6-8-12-22(20)30(23)27(31)21-11-7-9-13-24(21)33-2/h7,9,11,13-16,20,22-23H,5-6,8,10,12,17-18H2,1-4H3
InChIKeyRHCRAFKQBODQDB-UHFFFAOYSA-N
XLogP4.53
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676565
1-(2-methoxybenzoyl)-N-methyl-N-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55645577
1-(2-methoxybenzoyl)-N-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 42958677
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(2-methoxybenzoyl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55645419
N-[4-(cyanomethyl)phenyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676462
cis-(1S,3R)-3-amino-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylcyclopentane-1-carboxamide
CID 124683673
(2S,3aR,7aS)-1-(2-methoxybenzoyl)-N-[(1R,2S)-2-methylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98785907
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyloxolane-2-carboxamide
CID 78808324
N-(2-chloro-4-methylphenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676135
N-[2-(3-fluorophenoxy)ethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676479
N-[2-(2-ethylanilino)-2-oxoethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55645485
[(2S,3aS,7aS)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 154876808

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 55645756) is N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is CCN(Cc1ccc(OC)c(OC)c1)C(=O)C1CC2CCCCC2N1C(=O)c1ccccc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is RHCRAFKQBODQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-5-29(18-19-14-15-25(34-3)26(16-19)35-4)28(32)23-17-20-10-6-8-12-22(20)30(23)27(31)21-11-7-9-13-24(21)33-2/h7,9,11,13-16,20,22-23H,5-6,8,10,12,17-18H2,1-4H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 55645756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).