4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-fluorobenzamide

C26H20F4N2O3 — CID 156878422

IUPAC4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-fluorobenzamide
SMILESNC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(O)c23)c(F)c1
InChIInChI=1S/C26H20F4N2O3/c27-15-10-21-24(22(33)11-15)23(17-3-1-14(26(31)34)9-19(17)29)25(13-5-7-35-8-6-13)32(21)16-2-4-18(28)20(30)12-16/h1-4,9-13,33H,5-8H2,(H2,31,34)
InChIKeyWAFIRDTWZGUQOB-UHFFFAOYSA-N
MW484.45 g/mol
LogP5.55
Rot. Bonds4

About 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-fluorobenzamide

4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-fluorobenzamide (PubChem CID 156878422) has the molecular formula C26H20F4N2O3 and a molecular weight of 484.45 g/mol. Its IUPAC name is 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-fluorobenzamide
PubChem CID156878422
Molecular FormulaC26H20F4N2O3
Molecular Weight484.45 g/mol
Exact Mass484.14
IUPAC Name4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-fluorobenzamide
SMILESNC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(O)c23)c(F)c1
InChIInChI=1S/C26H20F4N2O3/c27-15-10-21-24(22(33)11-15)23(17-3-1-14(26(31)34)9-19(17)29)25(13-5-7-35-8-6-13)32(21)16-2-4-18(28)20(30)12-16/h1-4,9-13,33H,5-8H2,(H2,31,34)
InChIKeyWAFIRDTWZGUQOB-UHFFFAOYSA-N
XLogP5.55
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.45
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzyl-N-(3,4-difluorobenzyl)-6-hydroxy-2-isopropyl-1H-indole-3-carboxamide
CID 25160740
4-[1-(4-Fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]benzoic acid
CID 156877147
Synthesis of 4-(1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)-1H-indol-3-yl)benzoic acid (164)
CID 156877184
9-Benzyl-8-fluoro-5-hydroxycarbazole-4-carboxamide
CID 17784584
7-Ethyl-5-hydroxy-9-[[3-(trifluoromethyl)phenyl]methyl]carbazole-4-carboxamide
CID 22738225
9-[(2-Fluorophenyl)methyl]-5-hydroxy-7-methylcarbazole-4-carboxamide
CID 22738465
5-Hydroxy-7-pentyl-9-[[3-(trifluoromethyl)phenyl]methyl]carbazole-4-carboxamide
CID 22738486
9-[(3-Fluorophenyl)methyl]-5-hydroxy-7-pentylcarbazole-4-carboxamide
CID 22738520
9-[(2-Fluorophenyl)methyl]-4-hydroxy-5-carbamoyl carbazole
CID 22738548
9-[(3-Trifluoromethylphenyl)methyl]-4-hydroxy-5-carbamoyl carbazole
CID 22738657
9-[(3-Fluorophenyl)methyl]-4-hydroxy-5-carbamoyl carbazole
CID 22738756
7-Ethyl-9-[(3-fluorophenyl)methyl]-5-hydroxycarbazole-4-carboxamide
CID 22738776

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-fluorobenzamide?
The IUPAC name of 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-fluorobenzamide (CID 156878422) is 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-fluorobenzamide.
What is the SMILES notation for 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-fluorobenzamide?
The canonical SMILES for 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-fluorobenzamide is NC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(O)c23)c(F)c1.
What is the InChIKey of 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-fluorobenzamide?
The InChIKey is WAFIRDTWZGUQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N2O3/c27-15-10-21-24(22(33)11-15)23(17-3-1-14(26(31)34)9-19(17)29)25(13-5-7-35-8-6-13)32(21)16-2-4-18(28)20(30)12-16/h1-4,9-13,33H,5-8H2,(H2,31,34).
What are the key properties of 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-fluorobenzamide?
4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-fluorobenzamide has a molecular weight of 484.45 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-fluorobenzamide is sourced from PubChem (CID 156878422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).