7-bromo-1-[(3-methoxyphenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one

C17H20BrNO2 — CID 66917696

IUPAC7-bromo-1-[(3-methoxyphenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one
SMILESCOc1cccc(CN2C(=O)CC3(C)CCCC(Br)=C23)c1
InChIInChI=1S/C17H20BrNO2/c1-17-8-4-7-14(18)16(17)19(15(20)10-17)11-12-5-3-6-13(9-12)21-2/h3,5-6,9H,4,7-8,10-11H2,1-2H3
InChIKeyYXWNPUSANSSTDA-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.22
Rot. Bonds3

About 7-bromo-1-[(3-methoxyphenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one

7-bromo-1-[(3-methoxyphenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one (PubChem CID 66917696) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 7-bromo-1-[(3-methoxyphenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one.

Molecular Properties

Compound Name7-bromo-1-[(3-methoxyphenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one
PubChem CID66917696
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name7-bromo-1-[(3-methoxyphenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one
SMILESCOc1cccc(CN2C(=O)CC3(C)CCCC(Br)=C23)c1
InChIInChI=1S/C17H20BrNO2/c1-17-8-4-7-14(18)16(17)19(15(20)10-17)11-12-5-3-6-13(9-12)21-2/h3,5-6,9H,4,7-8,10-11H2,1-2H3
InChIKeyYXWNPUSANSSTDA-UHFFFAOYSA-N
XLogP4.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-methoxyphenyl)methyl]piperazine-2,6-dione
CID 66063818
methyl 3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate
CID 66917703
7-bromo-3a-methyl-1-phenyl-3,4,5,6-tetrahydroindol-2-one
CID 134934963
methyl 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]propanoate
CID 66917986
(5S)-5-(2-bromophenyl)-3-[(3-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 40794994
1-[2-(cyclohexen-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]imidazolidine-2,4,5-trione
CID 60581705
8-[(3-bromophenyl)methyl]-8-azaspiro[4.5]decane-7,9-dione
CID 60976541
1-butyl-3-[(3-methoxyphenyl)methyl]imidazolidine-2,4,5-trione
CID 84602746
(5S)-5-ethenyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 57242076
1-[[3-(hydroxymethyl)phenyl]methyl]-4,4-dimethylpiperidine-2,6-dione
CID 63311734
1-[[3-(aminomethyl)phenyl]methyl]-4,4-dimethylpiperidine-2,6-dione
CID 55155375
2-(2,6-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-1,3-thiazinan-4-one
CID 3393859

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[(3-methoxyphenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one?
The IUPAC name of 7-bromo-1-[(3-methoxyphenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one (CID 66917696) is 7-bromo-1-[(3-methoxyphenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one.
What is the SMILES notation for 7-bromo-1-[(3-methoxyphenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one?
The canonical SMILES for 7-bromo-1-[(3-methoxyphenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one is COc1cccc(CN2C(=O)CC3(C)CCCC(Br)=C23)c1.
What is the InChIKey of 7-bromo-1-[(3-methoxyphenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one?
The InChIKey is YXWNPUSANSSTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-17-8-4-7-14(18)16(17)19(15(20)10-17)11-12-5-3-6-13(9-12)21-2/h3,5-6,9H,4,7-8,10-11H2,1-2H3.
What are the key properties of 7-bromo-1-[(3-methoxyphenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one?
7-bromo-1-[(3-methoxyphenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one has a molecular weight of 350.26 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[(3-methoxyphenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one is sourced from PubChem (CID 66917696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).