3-[2-(azepan-1-yl)-3H-inden-1-yl]-1-(3-bromophenyl)prop-2-en-1-one

C24H24BrNO — CID 2778153

IUPAC3-[2-(azepan-1-yl)-3H-inden-1-yl]-1-(3-bromophenyl)prop-2-en-1-one
SMILESO=C(C=CC1=C(N2CCCCCC2)Cc2ccccc21)c1cccc(Br)c1
InChIInChI=1S/C24H24BrNO/c25-20-10-7-9-19(16-20)24(27)13-12-22-21-11-4-3-8-18(21)17-23(22)26-14-5-1-2-6-15-26/h3-4,7-13,16H,1-2,5-6,14-15,17H2
InChIKeyWQHYKKYGPXYPCL-UHFFFAOYSA-N
MW422.37 g/mol
LogP6.03
Rot. Bonds4

About 3-[2-(azepan-1-yl)-3H-inden-1-yl]-1-(3-bromophenyl)prop-2-en-1-one

3-[2-(azepan-1-yl)-3H-inden-1-yl]-1-(3-bromophenyl)prop-2-en-1-one (PubChem CID 2778153) has the molecular formula C24H24BrNO and a molecular weight of 422.37 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-3H-inden-1-yl]-1-(3-bromophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-3H-inden-1-yl]-1-(3-bromophenyl)prop-2-en-1-one
PubChem CID2778153
Molecular FormulaC24H24BrNO
Molecular Weight422.37 g/mol
Exact Mass421.10
IUPAC Name3-[2-(azepan-1-yl)-3H-inden-1-yl]-1-(3-bromophenyl)prop-2-en-1-one
SMILESO=C(C=CC1=C(N2CCCCCC2)Cc2ccccc21)c1cccc(Br)c1
InChIInChI=1S/C24H24BrNO/c25-20-10-7-9-19(16-20)24(27)13-12-22-21-11-4-3-8-18(21)17-23(22)26-14-5-1-2-6-15-26/h3-4,7-13,16H,1-2,5-6,14-15,17H2
InChIKeyWQHYKKYGPXYPCL-UHFFFAOYSA-N
XLogP6.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.37
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_ene_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-3H-inden-1-yl]-1-(3-bromophenyl)prop-2-en-1-one?
The IUPAC name of 3-[2-(azepan-1-yl)-3H-inden-1-yl]-1-(3-bromophenyl)prop-2-en-1-one (CID 2778153) is 3-[2-(azepan-1-yl)-3H-inden-1-yl]-1-(3-bromophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)-3H-inden-1-yl]-1-(3-bromophenyl)prop-2-en-1-one?
The canonical SMILES for 3-[2-(azepan-1-yl)-3H-inden-1-yl]-1-(3-bromophenyl)prop-2-en-1-one is O=C(C=CC1=C(N2CCCCCC2)Cc2ccccc21)c1cccc(Br)c1.
What is the InChIKey of 3-[2-(azepan-1-yl)-3H-inden-1-yl]-1-(3-bromophenyl)prop-2-en-1-one?
The InChIKey is WQHYKKYGPXYPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO/c25-20-10-7-9-19(16-20)24(27)13-12-22-21-11-4-3-8-18(21)17-23(22)26-14-5-1-2-6-15-26/h3-4,7-13,16H,1-2,5-6,14-15,17H2.
What are the key properties of 3-[2-(azepan-1-yl)-3H-inden-1-yl]-1-(3-bromophenyl)prop-2-en-1-one?
3-[2-(azepan-1-yl)-3H-inden-1-yl]-1-(3-bromophenyl)prop-2-en-1-one has a molecular weight of 422.37 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-3H-inden-1-yl]-1-(3-bromophenyl)prop-2-en-1-one is sourced from PubChem (CID 2778153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).