3-[1-[5-carbamoyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3,4-dichlorophenyl)propan-2-yl]-1H-indole-7-carboxylic acid

C28H20Cl2F6N2O4 — CID 91428789

IUPAC3-[1-[5-carbamoyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3,4-dichlorophenyl)propan-2-yl]-1H-indole-7-carboxylic acid
SMILESCC(Cc1cc(C(N)=O)ccc1C(O)(C(F)(F)F)C(F)(F)F)(c1ccc(Cl)c(Cl)c1)c1c[nH]c2c(C(=O)O)cccc12
InChIInChI=1S/C28H20Cl2F6N2O4/c1-25(15-6-8-20(29)21(30)10-15,19-12-38-22-16(19)3-2-4-17(22)24(40)41)11-14-9-13(23(37)39)5-7-18(14)26(42,27(31,32)33)28(34,35)36/h2-10,12,38,42H,11H2,1H3,(H2,37,39)(H,40,41)
InChIKeyHZFJDTJYAXNTCL-UHFFFAOYSA-N
MW633.37 g/mol
LogP7.13
Rot. Bonds7

About 3-[1-[5-carbamoyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3,4-dichlorophenyl)propan-2-yl]-1H-indole-7-carboxylic acid

3-[1-[5-carbamoyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3,4-dichlorophenyl)propan-2-yl]-1H-indole-7-carboxylic acid (PubChem CID 91428789) has the molecular formula C28H20Cl2F6N2O4 and a molecular weight of 633.37 g/mol. Its IUPAC name is 3-[1-[5-carbamoyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3,4-dichlorophenyl)propan-2-yl]-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name3-[1-[5-carbamoyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3,4-dichlorophenyl)propan-2-yl]-1H-indole-7-carboxylic acid
PubChem CID91428789
Molecular FormulaC28H20Cl2F6N2O4
Molecular Weight633.37 g/mol
Exact Mass632.07
IUPAC Name3-[1-[5-carbamoyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3,4-dichlorophenyl)propan-2-yl]-1H-indole-7-carboxylic acid
SMILESCC(Cc1cc(C(N)=O)ccc1C(O)(C(F)(F)F)C(F)(F)F)(c1ccc(Cl)c(Cl)c1)c1c[nH]c2c(C(=O)O)cccc12
InChIInChI=1S/C28H20Cl2F6N2O4/c1-25(15-6-8-20(29)21(30)10-15,19-12-38-22-16(19)3-2-4-17(22)24(40)41)11-14-9-13(23(37)39)5-7-18(14)26(42,27(31,32)33)28(34,35)36/h2-10,12,38,42H,11H2,1H3,(H2,37,39)(H,40,41)
InChIKeyHZFJDTJYAXNTCL-UHFFFAOYSA-N
XLogP7.13
TPSA116.41 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.37
LogP ≤ 57.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 3-[1-[5-carbamoyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3,4-dichlorophenyl)propan-2-yl]-1H-indole-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-carbamoyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3,4-dichlorophenyl)propan-2-yl]-1H-indole-7-carboxylic acid?
The IUPAC name of 3-[1-[5-carbamoyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3,4-dichlorophenyl)propan-2-yl]-1H-indole-7-carboxylic acid (CID 91428789) is 3-[1-[5-carbamoyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3,4-dichlorophenyl)propan-2-yl]-1H-indole-7-carboxylic acid.
What is the SMILES notation for 3-[1-[5-carbamoyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3,4-dichlorophenyl)propan-2-yl]-1H-indole-7-carboxylic acid?
The canonical SMILES for 3-[1-[5-carbamoyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3,4-dichlorophenyl)propan-2-yl]-1H-indole-7-carboxylic acid is CC(Cc1cc(C(N)=O)ccc1C(O)(C(F)(F)F)C(F)(F)F)(c1ccc(Cl)c(Cl)c1)c1c[nH]c2c(C(=O)O)cccc12.
What is the InChIKey of 3-[1-[5-carbamoyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3,4-dichlorophenyl)propan-2-yl]-1H-indole-7-carboxylic acid?
The InChIKey is HZFJDTJYAXNTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2F6N2O4/c1-25(15-6-8-20(29)21(30)10-15,19-12-38-22-16(19)3-2-4-17(22)24(40)41)11-14-9-13(23(37)39)5-7-18(14)26(42,27(31,32)33)28(34,35)36/h2-10,12,38,42H,11H2,1H3,(H2,37,39)(H,40,41).
What are the key properties of 3-[1-[5-carbamoyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3,4-dichlorophenyl)propan-2-yl]-1H-indole-7-carboxylic acid?
3-[1-[5-carbamoyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3,4-dichlorophenyl)propan-2-yl]-1H-indole-7-carboxylic acid has a molecular weight of 633.37 g/mol, XLogP of 7.13, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-carbamoyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3,4-dichlorophenyl)propan-2-yl]-1H-indole-7-carboxylic acid is sourced from PubChem (CID 91428789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).