3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one

C27H27BrN2O2 — CID 160697806

IUPAC3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(CCC(=O)c2c(C)n(C(C)c3cccc(Br)c3)c3ccccc23)c(=O)[nH]1
InChIInChI=1S/C27H27BrN2O2/c1-16-14-17(2)29-27(32)22(16)12-13-25(31)26-19(4)30(24-11-6-5-10-23(24)26)18(3)20-8-7-9-21(28)15-20/h5-11,14-15,18H,12-13H2,1-4H3,(H,29,32)
InChIKeyTVPWRGSHGSVEJV-UHFFFAOYSA-N
MW491.43 g/mol
LogP6.44
Rot. Bonds6

About 3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one

3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 160697806) has the molecular formula C27H27BrN2O2 and a molecular weight of 491.43 g/mol. Its IUPAC name is 3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
PubChem CID160697806
Molecular FormulaC27H27BrN2O2
Molecular Weight491.43 g/mol
Exact Mass490.13
IUPAC Name3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(CCC(=O)c2c(C)n(C(C)c3cccc(Br)c3)c3ccccc23)c(=O)[nH]1
InChIInChI=1S/C27H27BrN2O2/c1-16-14-17(2)29-27(32)22(16)12-13-25(31)26-19(4)30(24-11-6-5-10-23(24)26)18(3)20-8-7-9-21(28)15-20/h5-11,14-15,18H,12-13H2,1-4H3,(H,29,32)
InChIKeyTVPWRGSHGSVEJV-UHFFFAOYSA-N
XLogP6.44
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.43
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one with MolForge

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Related Compounds

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2-(1-methyl-1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)acetamide
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3-(3-bromophenyl)-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327708
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CID 5331118

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one (CID 160697806) is 3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one is Cc1cc(C)c(CCC(=O)c2c(C)n(C(C)c3cccc(Br)c3)c3ccccc23)c(=O)[nH]1.
What is the InChIKey of 3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is TVPWRGSHGSVEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN2O2/c1-16-14-17(2)29-27(32)22(16)12-13-25(31)26-19(4)30(24-11-6-5-10-23(24)26)18(3)20-8-7-9-21(28)15-20/h5-11,14-15,18H,12-13H2,1-4H3,(H,29,32).
What are the key properties of 3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?
3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 491.43 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 160697806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).