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

C55H54BrN5O4 — CID 160697805

IUPAC3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;3-[1-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylindol-1-yl]ethyl]benzonitrile
SMILESCc1cc(C)c(CCC(=O)c2c(C)n(C(C)c3cccc(Br)c3)c3ccccc23)c(=O)[nH]1.Cc1cc(C)c(CCC(=O)c2c(C)n(C(C)c3cccc(C#N)c3)c3ccccc23)c(=O)[nH]1
InChIInChI=1S/C28H27N3O2.C27H27BrN2O2/c1-17-14-18(2)30-28(33)23(17)12-13-26(32)27-20(4)31(25-11-6-5-10-24(25)27)19(3)22-9-7-8-21(15-22)16-29;1-16-14-17(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/h5-11,14-15,19H,12-13H2,1-4H3,(H,30,33);5-11,14-15,18H,12-13H2,1-4H3,(H,29,32)
InChIKeyRQFICNSTFDLJOK-UHFFFAOYSA-N
MW928.97 g/mol
LogP11.99
Rot. Bonds12

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

3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;3-[1-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylindol-1-yl]ethyl]benzonitrile (PubChem CID 160697805) has the molecular formula C55H54BrN5O4 and a molecular weight of 928.97 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;3-[1-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylindol-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;3-[1-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylindol-1-yl]ethyl]benzonitrile
PubChem CID160697805
Molecular FormulaC55H54BrN5O4
Molecular Weight928.97 g/mol
Exact Mass927.34
IUPAC Name3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;3-[1-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylindol-1-yl]ethyl]benzonitrile
SMILESCc1cc(C)c(CCC(=O)c2c(C)n(C(C)c3cccc(Br)c3)c3ccccc23)c(=O)[nH]1.Cc1cc(C)c(CCC(=O)c2c(C)n(C(C)c3cccc(C#N)c3)c3ccccc23)c(=O)[nH]1
InChIInChI=1S/C28H27N3O2.C27H27BrN2O2/c1-17-14-18(2)30-28(33)23(17)12-13-26(32)27-20(4)31(25-11-6-5-10-24(25)27)19(3)22-9-7-8-21(15-22)16-29;1-16-14-17(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/h5-11,14-15,19H,12-13H2,1-4H3,(H,30,33);5-11,14-15,18H,12-13H2,1-4H3,(H,29,32)
InChIKeyRQFICNSTFDLJOK-UHFFFAOYSA-N
XLogP11.99
TPSA133.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.97
LogP ≤ 511.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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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;3-[1-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylindol-1-yl]ethyl]benzonitrile?
The IUPAC name of 3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;3-[1-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylindol-1-yl]ethyl]benzonitrile (CID 160697805) is 3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;3-[1-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylindol-1-yl]ethyl]benzonitrile.
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;3-[1-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylindol-1-yl]ethyl]benzonitrile?
The canonical SMILES for 3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;3-[1-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylindol-1-yl]ethyl]benzonitrile is Cc1cc(C)c(CCC(=O)c2c(C)n(C(C)c3cccc(Br)c3)c3ccccc23)c(=O)[nH]1.Cc1cc(C)c(CCC(=O)c2c(C)n(C(C)c3cccc(C#N)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;3-[1-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylindol-1-yl]ethyl]benzonitrile?
The InChIKey is RQFICNSTFDLJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2.C27H27BrN2O2/c1-17-14-18(2)30-28(33)23(17)12-13-26(32)27-20(4)31(25-11-6-5-10-24(25)27)19(3)22-9-7-8-21(15-22)16-29;1-16-14-17(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/h5-11,14-15,19H,12-13H2,1-4H3,(H,30,33);5-11,14-15,18H,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-[1-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylindol-1-yl]ethyl]benzonitrile?
3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;3-[1-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylindol-1-yl]ethyl]benzonitrile has a molecular weight of 928.97 g/mol, XLogP of 11.99, 12 rotatable bonds, 2 hydrogen bond donors, and 7 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;3-[1-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylindol-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 160697805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).