2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2,5-dimethoxyphenyl)methanone

C17H23NO3 — CID 116549288

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2,5-dimethoxyphenyl)methanone
SMILESCOc1ccc(OC)c(C(=O)C2CC3CCCCC3N2)c1
InChIInChI=1S/C17H23NO3/c1-20-12-7-8-16(21-2)13(10-12)17(19)15-9-11-5-3-4-6-14(11)18-15/h7-8,10-11,14-15,18H,3-6,9H2,1-2H3
InChIKeyNGTSHWUOZUYDGG-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.81
Rot. Bonds4

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2,5-dimethoxyphenyl)methanone

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2,5-dimethoxyphenyl)methanone (PubChem CID 116549288) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2,5-dimethoxyphenyl)methanone
PubChem CID116549288
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2,5-dimethoxyphenyl)methanone
SMILESCOc1ccc(OC)c(C(=O)C2CC3CCCCC3N2)c1
InChIInChI=1S/C17H23NO3/c1-20-12-7-8-16(21-2)13(10-12)17(19)15-9-11-5-3-4-6-14(11)18-15/h7-8,10-11,14-15,18H,3-6,9H2,1-2H3
InChIKeyNGTSHWUOZUYDGG-UHFFFAOYSA-N
XLogP2.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2,5-dimethoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119278469
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(2-bromo-5-methoxyphenyl)ethanone
CID 116549351
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116549371
N-(4-fluoro-3-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 114839778
2-bicyclo[2.2.1]heptanyl-(2,5-dimethoxyphenyl)methanone
CID 61364147
cyclohexyl-(2,5-dimethoxyphenyl)methanone;cyclohexyl-(2-hydroxy-5-methoxyphenyl)methanone
CID 68924260
N-[1-(4-methoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119280185
N-(3-chloro-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119263900
N-(3-acetamido-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119278933
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone
CID 119281947
2-(2,5-dimethoxybenzoyl)cyclopropane-1-carboxylic acid
CID 116918493
(2,5-dimethoxyphenyl)-(3,4-dimethylcyclohexyl)methanone
CID 114975483

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2,5-dimethoxyphenyl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2,5-dimethoxyphenyl)methanone (CID 116549288) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2,5-dimethoxyphenyl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2,5-dimethoxyphenyl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2,5-dimethoxyphenyl)methanone is COc1ccc(OC)c(C(=O)C2CC3CCCCC3N2)c1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2,5-dimethoxyphenyl)methanone?
The InChIKey is NGTSHWUOZUYDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-20-12-7-8-16(21-2)13(10-12)17(19)15-9-11-5-3-4-6-14(11)18-15/h7-8,10-11,14-15,18H,3-6,9H2,1-2H3.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2,5-dimethoxyphenyl)methanone?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2,5-dimethoxyphenyl)methanone has a molecular weight of 289.38 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 116549288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).