3-(5-chlorocyclohexa-2,4-dien-1-yl)-3-[(3R)-6-chloro-3-methyl-2-oxo-1H-indol-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide

C25H22Cl2F2N2O2 — CID 70312690

IUPAC3-(5-chlorocyclohexa-2,4-dien-1-yl)-3-[(3R)-6-chloro-3-methyl-2-oxo-1H-indol-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
SMILESC[C@]1(C(CC(=O)NCc2ccc(F)c(F)c2)C2C=CC=C(Cl)C2)C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C25H22Cl2F2N2O2/c1-25(18-7-6-17(27)11-22(18)31-24(25)33)19(15-3-2-4-16(26)10-15)12-23(32)30-13-14-5-8-20(28)21(29)9-14/h2-9,11,15,19H,10,12-13H2,1H3,(H,30,32)(H,31,33)/t15?,19?,25-/m0/s1
InChIKeyXVLZFZWVVHZGTH-QJZASHRNSA-N
MW491.37 g/mol
LogP5.85
Rot. Bonds6

About 3-(5-chlorocyclohexa-2,4-dien-1-yl)-3-[(3R)-6-chloro-3-methyl-2-oxo-1H-indol-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide

3-(5-chlorocyclohexa-2,4-dien-1-yl)-3-[(3R)-6-chloro-3-methyl-2-oxo-1H-indol-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide (PubChem CID 70312690) has the molecular formula C25H22Cl2F2N2O2 and a molecular weight of 491.37 g/mol. Its IUPAC name is 3-(5-chlorocyclohexa-2,4-dien-1-yl)-3-[(3R)-6-chloro-3-methyl-2-oxo-1H-indol-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(5-chlorocyclohexa-2,4-dien-1-yl)-3-[(3R)-6-chloro-3-methyl-2-oxo-1H-indol-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
PubChem CID70312690
Molecular FormulaC25H22Cl2F2N2O2
Molecular Weight491.37 g/mol
Exact Mass490.10
IUPAC Name3-(5-chlorocyclohexa-2,4-dien-1-yl)-3-[(3R)-6-chloro-3-methyl-2-oxo-1H-indol-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
SMILESC[C@]1(C(CC(=O)NCc2ccc(F)c(F)c2)C2C=CC=C(Cl)C2)C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C25H22Cl2F2N2O2/c1-25(18-7-6-17(27)11-22(18)31-24(25)33)19(15-3-2-4-16(26)10-15)12-23(32)30-13-14-5-8-20(28)21(29)9-14/h2-9,11,15,19H,10,12-13H2,1H3,(H,30,32)(H,31,33)/t15?,19?,25-/m0/s1
InChIKeyXVLZFZWVVHZGTH-QJZASHRNSA-N
XLogP5.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.37
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(5-chlorocyclohexa-2,4-dien-1-yl)-3-[(3R)-6-chloro-3-methyl-2-oxo-1H-indol-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorocyclohexa-2,4-dien-1-yl)-3-[(3R)-6-chloro-3-methyl-2-oxo-1H-indol-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide?
The IUPAC name of 3-(5-chlorocyclohexa-2,4-dien-1-yl)-3-[(3R)-6-chloro-3-methyl-2-oxo-1H-indol-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide (CID 70312690) is 3-(5-chlorocyclohexa-2,4-dien-1-yl)-3-[(3R)-6-chloro-3-methyl-2-oxo-1H-indol-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-(5-chlorocyclohexa-2,4-dien-1-yl)-3-[(3R)-6-chloro-3-methyl-2-oxo-1H-indol-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide?
The canonical SMILES for 3-(5-chlorocyclohexa-2,4-dien-1-yl)-3-[(3R)-6-chloro-3-methyl-2-oxo-1H-indol-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide is C[C@]1(C(CC(=O)NCc2ccc(F)c(F)c2)C2C=CC=C(Cl)C2)C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of 3-(5-chlorocyclohexa-2,4-dien-1-yl)-3-[(3R)-6-chloro-3-methyl-2-oxo-1H-indol-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide?
The InChIKey is XVLZFZWVVHZGTH-QJZASHRNSA-N. The full InChI is InChI=1S/C25H22Cl2F2N2O2/c1-25(18-7-6-17(27)11-22(18)31-24(25)33)19(15-3-2-4-16(26)10-15)12-23(32)30-13-14-5-8-20(28)21(29)9-14/h2-9,11,15,19H,10,12-13H2,1H3,(H,30,32)(H,31,33)/t15?,19?,25-/m0/s1.
What are the key properties of 3-(5-chlorocyclohexa-2,4-dien-1-yl)-3-[(3R)-6-chloro-3-methyl-2-oxo-1H-indol-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide?
3-(5-chlorocyclohexa-2,4-dien-1-yl)-3-[(3R)-6-chloro-3-methyl-2-oxo-1H-indol-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide has a molecular weight of 491.37 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorocyclohexa-2,4-dien-1-yl)-3-[(3R)-6-chloro-3-methyl-2-oxo-1H-indol-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide is sourced from PubChem (CID 70312690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).