3-(2-acetylphenyl)-N-[4-(1,1-difluoroethoxy)phenyl]indole-1-carboxamide;2-(4-phenylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone

C56H47F2N3O4 — CID 123781532

IUPAC3-(2-acetylphenyl)-N-[4-(1,1-difluoroethoxy)phenyl]indole-1-carboxamide;2-(4-phenylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone
SMILESCC(=O)c1ccccc1-c1cn(C(=O)Nc2ccc(OC(C)(F)F)cc2)c2ccccc12.CC(C)c1ccccc1-c1cn(C(=O)Cc2ccc(-c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C31H27NO.C25H20F2N2O3/c1-22(2)26-12-6-7-13-27(26)29-21-32(30-15-9-8-14-28(29)30)31(33)20-23-16-18-25(19-17-23)24-10-4-3-5-11-24;1-16(30)19-7-3-4-8-20(19)22-15-29(23-10-6-5-9-21(22)23)24(31)28-17-11-13-18(14-12-17)32-25(2,26)27/h3-19,21-22H,20H2,1-2H3;3-15H,1-2H3,(H,28,31)
InChIKeyWCAFNEXIMDZPAM-UHFFFAOYSA-N
MW864.01 g/mol
LogP14.56
Rot. Bonds10

About 3-(2-acetylphenyl)-N-[4-(1,1-difluoroethoxy)phenyl]indole-1-carboxamide;2-(4-phenylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone

3-(2-acetylphenyl)-N-[4-(1,1-difluoroethoxy)phenyl]indole-1-carboxamide;2-(4-phenylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone (PubChem CID 123781532) has the molecular formula C56H47F2N3O4 and a molecular weight of 864.01 g/mol. Its IUPAC name is 3-(2-acetylphenyl)-N-[4-(1,1-difluoroethoxy)phenyl]indole-1-carboxamide;2-(4-phenylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone.

Molecular Properties

Compound Name3-(2-acetylphenyl)-N-[4-(1,1-difluoroethoxy)phenyl]indole-1-carboxamide;2-(4-phenylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone
PubChem CID123781532
Molecular FormulaC56H47F2N3O4
Molecular Weight864.01 g/mol
Exact Mass863.35
IUPAC Name3-(2-acetylphenyl)-N-[4-(1,1-difluoroethoxy)phenyl]indole-1-carboxamide;2-(4-phenylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone
SMILESCC(=O)c1ccccc1-c1cn(C(=O)Nc2ccc(OC(C)(F)F)cc2)c2ccccc12.CC(C)c1ccccc1-c1cn(C(=O)Cc2ccc(-c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C31H27NO.C25H20F2N2O3/c1-22(2)26-12-6-7-13-27(26)29-21-32(30-15-9-8-14-28(29)30)31(33)20-23-16-18-25(19-17-23)24-10-4-3-5-11-24;1-16(30)19-7-3-4-8-20(19)22-15-29(23-10-6-5-9-21(22)23)24(31)28-17-11-13-18(14-12-17)32-25(2,26)27/h3-19,21-22H,20H2,1-2H3;3-15H,1-2H3,(H,28,31)
InChIKeyWCAFNEXIMDZPAM-UHFFFAOYSA-N
XLogP14.56
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.01
LogP ≤ 514.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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1-[1-(3-Fluorobenzoyl)indol-5-yl]-3-(4-methoxyphenyl)urea
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N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-(2-acetylphenyl)-N-[4-(1,1-difluoroethoxy)phenyl]indole-1-carboxamide;2-(4-phenylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone?
The IUPAC name of 3-(2-acetylphenyl)-N-[4-(1,1-difluoroethoxy)phenyl]indole-1-carboxamide;2-(4-phenylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone (CID 123781532) is 3-(2-acetylphenyl)-N-[4-(1,1-difluoroethoxy)phenyl]indole-1-carboxamide;2-(4-phenylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone.
What is the SMILES notation for 3-(2-acetylphenyl)-N-[4-(1,1-difluoroethoxy)phenyl]indole-1-carboxamide;2-(4-phenylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone?
The canonical SMILES for 3-(2-acetylphenyl)-N-[4-(1,1-difluoroethoxy)phenyl]indole-1-carboxamide;2-(4-phenylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone is CC(=O)c1ccccc1-c1cn(C(=O)Nc2ccc(OC(C)(F)F)cc2)c2ccccc12.CC(C)c1ccccc1-c1cn(C(=O)Cc2ccc(-c3ccccc3)cc2)c2ccccc12.
What is the InChIKey of 3-(2-acetylphenyl)-N-[4-(1,1-difluoroethoxy)phenyl]indole-1-carboxamide;2-(4-phenylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone?
The InChIKey is WCAFNEXIMDZPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO.C25H20F2N2O3/c1-22(2)26-12-6-7-13-27(26)29-21-32(30-15-9-8-14-28(29)30)31(33)20-23-16-18-25(19-17-23)24-10-4-3-5-11-24;1-16(30)19-7-3-4-8-20(19)22-15-29(23-10-6-5-9-21(22)23)24(31)28-17-11-13-18(14-12-17)32-25(2,26)27/h3-19,21-22H,20H2,1-2H3;3-15H,1-2H3,(H,28,31).
What are the key properties of 3-(2-acetylphenyl)-N-[4-(1,1-difluoroethoxy)phenyl]indole-1-carboxamide;2-(4-phenylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone?
3-(2-acetylphenyl)-N-[4-(1,1-difluoroethoxy)phenyl]indole-1-carboxamide;2-(4-phenylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone has a molecular weight of 864.01 g/mol, XLogP of 14.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetylphenyl)-N-[4-(1,1-difluoroethoxy)phenyl]indole-1-carboxamide;2-(4-phenylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone is sourced from PubChem (CID 123781532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).