1-[(2-bromophenyl)methyl]-5,6,7,7a-tetrahydro-4H-indol-2-one

C15H16BrNO — CID 11709291

IUPAC1-[(2-bromophenyl)methyl]-5,6,7,7a-tetrahydro-4H-indol-2-one
SMILESO=C1C=C2CCCCC2N1Cc1ccccc1Br
InChIInChI=1S/C15H16BrNO/c16-13-7-3-1-6-12(13)10-17-14-8-4-2-5-11(14)9-15(17)18/h1,3,6-7,9,14H,2,4-5,8,10H2
InChIKeyNDFNEOZWKIHPIC-UHFFFAOYSA-N
MW306.20 g/mol
LogP3.66
Rot. Bonds2

About 1-[(2-bromophenyl)methyl]-5,6,7,7a-tetrahydro-4H-indol-2-one

1-[(2-bromophenyl)methyl]-5,6,7,7a-tetrahydro-4H-indol-2-one (PubChem CID 11709291) has the molecular formula C15H16BrNO and a molecular weight of 306.20 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-5,6,7,7a-tetrahydro-4H-indol-2-one.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-5,6,7,7a-tetrahydro-4H-indol-2-one
PubChem CID11709291
Molecular FormulaC15H16BrNO
Molecular Weight306.20 g/mol
Exact Mass305.04
IUPAC Name1-[(2-bromophenyl)methyl]-5,6,7,7a-tetrahydro-4H-indol-2-one
SMILESO=C1C=C2CCCCC2N1Cc1ccccc1Br
InChIInChI=1S/C15H16BrNO/c16-13-7-3-1-6-12(13)10-17-14-8-4-2-5-11(14)9-15(17)18/h1,3,6-7,9,14H,2,4-5,8,10H2
InChIKeyNDFNEOZWKIHPIC-UHFFFAOYSA-N
XLogP3.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2-bromophenyl)methyl]-7,7a-dihydroindole-2,3-dione
CID 69108464
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CID 62035177
1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine
CID 7026530
1-[(2-bromophenyl)methyl]-4-chloropyrrolidin-2-one
CID 168688744
N-[(2-bromophenyl)methyl]-2-tert-butylcyclohexan-1-amine
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CID 90483831
3-[(2-bromophenyl)methyl]-1-cyclopropylimidazolidine-2,4-dione
CID 87022605
(3R,6R)-1-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione
CID 11619735
3-bromo-1-[(2-bromophenyl)methyl]piperidine
CID 80679518
1-[(2-bromophenyl)methyl]-1,3-diazinane-2,4-dione
CID 76907862
1-[(2-bromophenyl)methyl]borinane-2,6-dione
CID 68856766
1-[(2-bromophenyl)methyl]pyrrolidine-3,4-diol
CID 106672210

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-5,6,7,7a-tetrahydro-4H-indol-2-one?
The IUPAC name of 1-[(2-bromophenyl)methyl]-5,6,7,7a-tetrahydro-4H-indol-2-one (CID 11709291) is 1-[(2-bromophenyl)methyl]-5,6,7,7a-tetrahydro-4H-indol-2-one.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-5,6,7,7a-tetrahydro-4H-indol-2-one?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-5,6,7,7a-tetrahydro-4H-indol-2-one is O=C1C=C2CCCCC2N1Cc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-5,6,7,7a-tetrahydro-4H-indol-2-one?
The InChIKey is NDFNEOZWKIHPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO/c16-13-7-3-1-6-12(13)10-17-14-8-4-2-5-11(14)9-15(17)18/h1,3,6-7,9,14H,2,4-5,8,10H2.
What are the key properties of 1-[(2-bromophenyl)methyl]-5,6,7,7a-tetrahydro-4H-indol-2-one?
1-[(2-bromophenyl)methyl]-5,6,7,7a-tetrahydro-4H-indol-2-one has a molecular weight of 306.20 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-5,6,7,7a-tetrahydro-4H-indol-2-one is sourced from PubChem (CID 11709291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).