1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one

C18H23NO3 — CID 135013598

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one
SMILESCOc1ccc(CCN2C(=O)C=C3CCCCC32)cc1OC
InChIInChI=1S/C18H23NO3/c1-21-16-8-7-13(11-17(16)22-2)9-10-19-15-6-4-3-5-14(15)12-18(19)20/h7-8,11-12,15H,3-6,9-10H2,1-2H3
InChIKeyMPAVDPLZCFPDJQ-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.96
Rot. Bonds5

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one

1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one (PubChem CID 135013598) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one
PubChem CID135013598
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one
SMILESCOc1ccc(CCN2C(=O)C=C3CCCCC32)cc1OC
InChIInChI=1S/C18H23NO3/c1-21-16-8-7-13(11-17(16)22-2)9-10-19-15-6-4-3-5-14(15)12-18(19)20/h7-8,11-12,15H,3-6,9-10H2,1-2H3
InChIKeyMPAVDPLZCFPDJQ-UHFFFAOYSA-N
XLogP2.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(dimethoxymethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one
CID 5150741
1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-one
CID 117012812
(5R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(1-methylindol-3-yl)pyrrolidin-2-one
CID 7345883
1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydroquinolin-2-one
CID 5084350
(2S)-2-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one
CID 7107838
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylimidazol-2-one
CID 19603658
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-propyl-1,3-thiazolidin-4-one
CID 3337931
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylimidazolidin-2-one
CID 117026469
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,3,4-trimethoxyphenyl)-1,3-thiazolidin-4-one
CID 3494634
(1R,2R,6R,7R)-4-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98170976

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one (CID 135013598) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one is COc1ccc(CCN2C(=O)C=C3CCCCC32)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one?
The InChIKey is MPAVDPLZCFPDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-21-16-8-7-13(11-17(16)22-2)9-10-19-15-6-4-3-5-14(15)12-18(19)20/h7-8,11-12,15H,3-6,9-10H2,1-2H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one?
1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one has a molecular weight of 301.39 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one is sourced from PubChem (CID 135013598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).