1-(3,5-dimethoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one

C17H21NO4 — CID 18314110

IUPAC1-(3,5-dimethoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
SMILESCOc1cc(OC)cc(C(=O)N2C(=O)CC3CCCCC32)c1
InChIInChI=1S/C17H21NO4/c1-21-13-7-12(8-14(10-13)22-2)17(20)18-15-6-4-3-5-11(15)9-16(18)19/h7-8,10-11,15H,3-6,9H2,1-2H3
InChIKeyQTFXIZAFUXKZMO-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.64
Rot. Bonds3

About 1-(3,5-dimethoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one

1-(3,5-dimethoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one (PubChem CID 18314110) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-(3,5-dimethoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one.

Molecular Properties

Compound Name1-(3,5-dimethoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
PubChem CID18314110
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name1-(3,5-dimethoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
SMILESCOc1cc(OC)cc(C(=O)N2C(=O)CC3CCCCC32)c1
InChIInChI=1S/C17H21NO4/c1-21-13-7-12(8-14(10-13)22-2)17(20)18-15-6-4-3-5-11(15)9-16(18)19/h7-8,10-11,15H,3-6,9H2,1-2H3
InChIKeyQTFXIZAFUXKZMO-UHFFFAOYSA-N
XLogP2.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4-cyclohexylpiperazin-4-ium-1-yl)-(3,5-dimethoxyphenyl)methanone
CID 4744244
N-cyclopentyl-3,5-dimethoxybenzamide
CID 2303723
(2-methoxycyclohexyl) 3,5-dimethoxybenzoate
CID 87001615
N-[(1S,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-3,5-dimethoxybenzamide
CID 35569327
1-(3,5-dimethoxybenzoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
CID 171320447
cyclopentyl 3,5-dimethoxybenzenecarboperoxoate
CID 173267647
1-(3-methoxybenzoyl)-3,4,4a,6,7,7a-hexahydrocyclopenta[b]pyridine-2,5-dione
CID 18372277
5-hydroxy-1-(4-methoxybenzoyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
CID 18314111
(3S)-1-(3,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 858669
(3-aminopiperidin-1-yl)-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 119377142
3-(3,5-dimethoxybenzoyl)cyclopentan-1-one
CID 79638515
N-cyclopentyl-3,5-dimethoxy-N-methylbenzamide
CID 28566540

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
The IUPAC name of 1-(3,5-dimethoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one (CID 18314110) is 1-(3,5-dimethoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one.
What is the SMILES notation for 1-(3,5-dimethoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
The canonical SMILES for 1-(3,5-dimethoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one is COc1cc(OC)cc(C(=O)N2C(=O)CC3CCCCC32)c1.
What is the InChIKey of 1-(3,5-dimethoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
The InChIKey is QTFXIZAFUXKZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-21-13-7-12(8-14(10-13)22-2)17(20)18-15-6-4-3-5-11(15)9-16(18)19/h7-8,10-11,15H,3-6,9H2,1-2H3.
What are the key properties of 1-(3,5-dimethoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
1-(3,5-dimethoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one has a molecular weight of 303.36 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one is sourced from PubChem (CID 18314110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).