1-[6-[2-[[3-[4-(4-cyanophenoxy)phenyl]-1H-indol-2-yl]oxy]phenyl]-1H-indol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C40H24F3N5O4 — CID 151308451

IUPAC1-[6-[2-[[3-[4-(4-cyanophenoxy)phenyl]-1H-indol-2-yl]oxy]phenyl]-1H-indol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESN#Cc1ccc(Oc2ccc(-c3c(Oc4ccccc4-c4ccc5cc(-n6ncc(C(=O)O)c6C(F)(F)F)[nH]c5c4)[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C40H24F3N5O4/c41-40(42,43)37-31(39(49)50)22-45-48(37)35-20-26-12-11-25(19-33(26)46-35)29-5-2-4-8-34(29)52-38-36(30-6-1-3-7-32(30)47-38)24-13-17-28(18-14-24)51-27-15-9-23(21-44)10-16-27/h1-20,22,46-47H,(H,49,50)
InChIKeyODXNTJRFDHWOOQ-UHFFFAOYSA-N
MW695.66 g/mol
LogP10.34
Rot. Bonds8

About 1-[6-[2-[[3-[4-(4-cyanophenoxy)phenyl]-1H-indol-2-yl]oxy]phenyl]-1H-indol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-[[3-[4-(4-cyanophenoxy)phenyl]-1H-indol-2-yl]oxy]phenyl]-1H-indol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 151308451) has the molecular formula C40H24F3N5O4 and a molecular weight of 695.66 g/mol. Its IUPAC name is 1-[6-[2-[[3-[4-(4-cyanophenoxy)phenyl]-1H-indol-2-yl]oxy]phenyl]-1H-indol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[3-[4-(4-cyanophenoxy)phenyl]-1H-indol-2-yl]oxy]phenyl]-1H-indol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID151308451
Molecular FormulaC40H24F3N5O4
Molecular Weight695.66 g/mol
Exact Mass695.18
IUPAC Name1-[6-[2-[[3-[4-(4-cyanophenoxy)phenyl]-1H-indol-2-yl]oxy]phenyl]-1H-indol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESN#Cc1ccc(Oc2ccc(-c3c(Oc4ccccc4-c4ccc5cc(-n6ncc(C(=O)O)c6C(F)(F)F)[nH]c5c4)[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C40H24F3N5O4/c41-40(42,43)37-31(39(49)50)22-45-48(37)35-20-26-12-11-25(19-33(26)46-35)29-5-2-4-8-34(29)52-38-36(30-6-1-3-7-32(30)47-38)24-13-17-28(18-14-24)51-27-15-9-23(21-44)10-16-27/h1-20,22,46-47H,(H,49,50)
InChIKeyODXNTJRFDHWOOQ-UHFFFAOYSA-N
XLogP10.34
TPSA128.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.66
LogP ≤ 510.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[6-[2-[[3-[4-(4-cyanophenoxy)phenyl]-1H-indol-2-yl]oxy]phenyl]-1H-indol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid with MolForge

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Related Compounds

1-[3-[2-[2-[6-(4-methoxyphenyl)-1H-indol-3-yl]decoxy]phenyl]pyridin-2-yl]-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylic acid
CID 149895245
1-[6-[2-[[3-[4-[2-(1H-inden-1-yl)-4-methoxyphenyl]phenyl]-1H-indol-2-yl]oxy]phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 150978026
1-[6-[2-[[3-[4-(4-heptylphenyl)-2-methoxyphenyl]-1H-indol-2-yl]oxy]phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 151062799
1-[6-[2-[[3-[4-(4-decoxyphenyl)phenyl]-1H-indol-2-yl]oxy]-3,5-difluorophenyl]pyridin-2-yl]-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylic acid
CID 151435666
2-[4-[4-[4-[2-[[4-[4-(4-carboxy-6-methyl-1H-benzimidazol-2-yl)phenyl]pyrazol-1-yl]methyl]phenyl]-2-cyanophenoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
CID 91380779

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[3-[4-(4-cyanophenoxy)phenyl]-1H-indol-2-yl]oxy]phenyl]-1H-indol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[3-[4-(4-cyanophenoxy)phenyl]-1H-indol-2-yl]oxy]phenyl]-1H-indol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 151308451) is 1-[6-[2-[[3-[4-(4-cyanophenoxy)phenyl]-1H-indol-2-yl]oxy]phenyl]-1H-indol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[3-[4-(4-cyanophenoxy)phenyl]-1H-indol-2-yl]oxy]phenyl]-1H-indol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[3-[4-(4-cyanophenoxy)phenyl]-1H-indol-2-yl]oxy]phenyl]-1H-indol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is N#Cc1ccc(Oc2ccc(-c3c(Oc4ccccc4-c4ccc5cc(-n6ncc(C(=O)O)c6C(F)(F)F)[nH]c5c4)[nH]c4ccccc34)cc2)cc1.
What is the InChIKey of 1-[6-[2-[[3-[4-(4-cyanophenoxy)phenyl]-1H-indol-2-yl]oxy]phenyl]-1H-indol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is ODXNTJRFDHWOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24F3N5O4/c41-40(42,43)37-31(39(49)50)22-45-48(37)35-20-26-12-11-25(19-33(26)46-35)29-5-2-4-8-34(29)52-38-36(30-6-1-3-7-32(30)47-38)24-13-17-28(18-14-24)51-27-15-9-23(21-44)10-16-27/h1-20,22,46-47H,(H,49,50).
What are the key properties of 1-[6-[2-[[3-[4-(4-cyanophenoxy)phenyl]-1H-indol-2-yl]oxy]phenyl]-1H-indol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[3-[4-(4-cyanophenoxy)phenyl]-1H-indol-2-yl]oxy]phenyl]-1H-indol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 695.66 g/mol, XLogP of 10.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[3-[4-(4-cyanophenoxy)phenyl]-1H-indol-2-yl]oxy]phenyl]-1H-indol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 151308451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).