2-[5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexan-2-yl]-N,N-dimethyl-1H-indole-6-carboxamide

C25H28F4N2O3 — CID 174571426

IUPAC2-[5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexan-2-yl]-N,N-dimethyl-1H-indole-6-carboxamide
SMILESCC(c1cc2ccc(C(=O)N(C)C)cc2[nH]1)C(O)(CC(C)(C)c1cc(F)ccc1O)C(F)(F)F
InChIInChI=1S/C25H28F4N2O3/c1-14(19-10-15-6-7-16(11-20(15)30-19)22(33)31(4)5)24(34,25(27,28)29)13-23(2,3)18-12-17(26)8-9-21(18)32/h6-12,14,30,32,34H,13H2,1-5H3
InChIKeySYQLQIDCXNDRCR-UHFFFAOYSA-N
MW480.50 g/mol
LogP5.48
Rot. Bonds6

About 2-[5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexan-2-yl]-N,N-dimethyl-1H-indole-6-carboxamide

2-[5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexan-2-yl]-N,N-dimethyl-1H-indole-6-carboxamide (PubChem CID 174571426) has the molecular formula C25H28F4N2O3 and a molecular weight of 480.50 g/mol. Its IUPAC name is 2-[5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexan-2-yl]-N,N-dimethyl-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-[5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexan-2-yl]-N,N-dimethyl-1H-indole-6-carboxamide
PubChem CID174571426
Molecular FormulaC25H28F4N2O3
Molecular Weight480.50 g/mol
Exact Mass480.20
IUPAC Name2-[5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexan-2-yl]-N,N-dimethyl-1H-indole-6-carboxamide
SMILESCC(c1cc2ccc(C(=O)N(C)C)cc2[nH]1)C(O)(CC(C)(C)c1cc(F)ccc1O)C(F)(F)F
InChIInChI=1S/C25H28F4N2O3/c1-14(19-10-15-6-7-16(11-20(15)30-19)22(33)31(4)5)24(34,25(27,28)29)13-23(2,3)18-12-17(26)8-9-21(18)32/h6-12,14,30,32,34H,13H2,1-5H3
InChIKeySYQLQIDCXNDRCR-UHFFFAOYSA-N
XLogP5.48
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.50
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexan-2-yl]-N,N-dimethyl-1H-indole-6-carboxamide?
The IUPAC name of 2-[5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexan-2-yl]-N,N-dimethyl-1H-indole-6-carboxamide (CID 174571426) is 2-[5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexan-2-yl]-N,N-dimethyl-1H-indole-6-carboxamide.
What is the SMILES notation for 2-[5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexan-2-yl]-N,N-dimethyl-1H-indole-6-carboxamide?
The canonical SMILES for 2-[5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexan-2-yl]-N,N-dimethyl-1H-indole-6-carboxamide is CC(c1cc2ccc(C(=O)N(C)C)cc2[nH]1)C(O)(CC(C)(C)c1cc(F)ccc1O)C(F)(F)F.
What is the InChIKey of 2-[5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexan-2-yl]-N,N-dimethyl-1H-indole-6-carboxamide?
The InChIKey is SYQLQIDCXNDRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N2O3/c1-14(19-10-15-6-7-16(11-20(15)30-19)22(33)31(4)5)24(34,25(27,28)29)13-23(2,3)18-12-17(26)8-9-21(18)32/h6-12,14,30,32,34H,13H2,1-5H3.
What are the key properties of 2-[5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexan-2-yl]-N,N-dimethyl-1H-indole-6-carboxamide?
2-[5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexan-2-yl]-N,N-dimethyl-1H-indole-6-carboxamide has a molecular weight of 480.50 g/mol, XLogP of 5.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexan-2-yl]-N,N-dimethyl-1H-indole-6-carboxamide is sourced from PubChem (CID 174571426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).