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

C28H35N3O4 — CID 55645419

IUPACN-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(2-methoxybenzoyl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCOc1ccccc1C(=O)N1C(C(=O)N(C)CC(=O)Nc2c(C)cccc2C)CC2CCCCC21
InChIInChI=1S/C28H35N3O4/c1-18-10-9-11-19(2)26(18)29-25(32)17-30(3)28(34)23-16-20-12-5-7-14-22(20)31(23)27(33)21-13-6-8-15-24(21)35-4/h6,8-11,13,15,20,22-23H,5,7,12,14,16-17H2,1-4H3,(H,29,32)
InChIKeyPIUUEBMWUBEGLP-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.18
Rot. Bonds6

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

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(2-methoxybenzoyl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 55645419) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(2-methoxybenzoyl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(2-methoxybenzoyl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID55645419
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(2-methoxybenzoyl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCOc1ccccc1C(=O)N1C(C(=O)N(C)CC(=O)Nc2c(C)cccc2C)CC2CCCCC21
InChIInChI=1S/C28H35N3O4/c1-18-10-9-11-19(2)26(18)29-25(32)17-30(3)28(34)23-16-20-12-5-7-14-22(20)31(23)27(33)21-13-6-8-15-24(21)35-4/h6,8-11,13,15,20,22-23H,5,7,12,14,16-17H2,1-4H3,(H,29,32)
InChIKeyPIUUEBMWUBEGLP-UHFFFAOYSA-N
XLogP4.18
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(2-methoxybenzoyl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of 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) is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(2-methoxybenzoyl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(2-methoxybenzoyl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(2-methoxybenzoyl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is COc1ccccc1C(=O)N1C(C(=O)N(C)CC(=O)Nc2c(C)cccc2C)CC2CCCCC21.
What is the InChIKey of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(2-methoxybenzoyl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is PIUUEBMWUBEGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-18-10-9-11-19(2)26(18)29-25(32)17-30(3)28(34)23-16-20-12-5-7-14-22(20)31(23)27(33)21-13-6-8-15-24(21)35-4/h6,8-11,13,15,20,22-23H,5,7,12,14,16-17H2,1-4H3,(H,29,32).
What are the key properties of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(2-methoxybenzoyl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(2-methoxybenzoyl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(2-methoxybenzoyl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 55645419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).