7-bromo-3a-methyl-1-phenyl-3,4,5,6-tetrahydroindol-2-one

C15H16BrNO — CID 134934963

IUPAC7-bromo-3a-methyl-1-phenyl-3,4,5,6-tetrahydroindol-2-one
SMILESCC12CCCC(Br)=C1N(c1ccccc1)C(=O)C2
InChIInChI=1S/C15H16BrNO/c1-15-9-5-8-12(16)14(15)17(13(18)10-15)11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3
InChIKeyICSJNMJNOZNYAZ-UHFFFAOYSA-N
MW306.20 g/mol
LogP4.22
Rot. Bonds1

About 7-bromo-3a-methyl-1-phenyl-3,4,5,6-tetrahydroindol-2-one

7-bromo-3a-methyl-1-phenyl-3,4,5,6-tetrahydroindol-2-one (PubChem CID 134934963) has the molecular formula C15H16BrNO and a molecular weight of 306.20 g/mol. Its IUPAC name is 7-bromo-3a-methyl-1-phenyl-3,4,5,6-tetrahydroindol-2-one.

Molecular Properties

Compound Name7-bromo-3a-methyl-1-phenyl-3,4,5,6-tetrahydroindol-2-one
PubChem CID134934963
Molecular FormulaC15H16BrNO
Molecular Weight306.20 g/mol
Exact Mass305.04
IUPAC Name7-bromo-3a-methyl-1-phenyl-3,4,5,6-tetrahydroindol-2-one
SMILESCC12CCCC(Br)=C1N(c1ccccc1)C(=O)C2
InChIInChI=1S/C15H16BrNO/c1-15-9-5-8-12(16)14(15)17(13(18)10-15)11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3
InChIKeyICSJNMJNOZNYAZ-UHFFFAOYSA-N
XLogP4.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3a-methyl-1-phenyl-3,4,5,6-tetrahydroindol-2-one?
The IUPAC name of 7-bromo-3a-methyl-1-phenyl-3,4,5,6-tetrahydroindol-2-one (CID 134934963) is 7-bromo-3a-methyl-1-phenyl-3,4,5,6-tetrahydroindol-2-one.
What is the SMILES notation for 7-bromo-3a-methyl-1-phenyl-3,4,5,6-tetrahydroindol-2-one?
The canonical SMILES for 7-bromo-3a-methyl-1-phenyl-3,4,5,6-tetrahydroindol-2-one is CC12CCCC(Br)=C1N(c1ccccc1)C(=O)C2.
What is the InChIKey of 7-bromo-3a-methyl-1-phenyl-3,4,5,6-tetrahydroindol-2-one?
The InChIKey is ICSJNMJNOZNYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO/c1-15-9-5-8-12(16)14(15)17(13(18)10-15)11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3.
What are the key properties of 7-bromo-3a-methyl-1-phenyl-3,4,5,6-tetrahydroindol-2-one?
7-bromo-3a-methyl-1-phenyl-3,4,5,6-tetrahydroindol-2-one has a molecular weight of 306.20 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3a-methyl-1-phenyl-3,4,5,6-tetrahydroindol-2-one is sourced from PubChem (CID 134934963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).