bis(1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid);hydrate

C50H42F6N2O9 — CID 87748943

IUPACbis(1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid);hydrate
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)cc3cc(Oc4ccc(C(F)(F)F)cc4)ccc32)cc1.CC(C)Oc1ccc(-n2c(C(=O)O)cc3cc(Oc4ccc(C(F)(F)F)cc4)ccc32)cc1.O
InChIInChI=1S/2C25H20F3NO4.H2O/c2*1-15(2)32-19-9-5-18(6-10-19)29-22-12-11-21(13-16(22)14-23(29)24(30)31)33-20-7-3-17(4-8-20)25(26,27)28;/h2*3-15H,1-2H3,(H,30,31);1H2
InChIKeyCZFBRNHSNSCLQN-UHFFFAOYSA-N
MW928.88 g/mol
LogP13.03
Rot. Bonds12

About bis(1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid);hydrate

bis(1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid);hydrate (PubChem CID 87748943) has the molecular formula C50H42F6N2O9 and a molecular weight of 928.88 g/mol. Its IUPAC name is bis(1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid);hydrate.

Molecular Properties

Compound Namebis(1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid);hydrate
PubChem CID87748943
Molecular FormulaC50H42F6N2O9
Molecular Weight928.88 g/mol
Exact Mass928.28
IUPAC Namebis(1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid);hydrate
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)cc3cc(Oc4ccc(C(F)(F)F)cc4)ccc32)cc1.CC(C)Oc1ccc(-n2c(C(=O)O)cc3cc(Oc4ccc(C(F)(F)F)cc4)ccc32)cc1.O
InChIInChI=1S/2C25H20F3NO4.H2O/c2*1-15(2)32-19-9-5-18(6-10-19)29-22-12-11-21(13-16(22)14-23(29)24(30)31)33-20-7-3-17(4-8-20)25(26,27)28;/h2*3-15H,1-2H3,(H,30,31);1H2
InChIKeyCZFBRNHSNSCLQN-UHFFFAOYSA-N
XLogP13.03
TPSA152.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.88
LogP ≤ 513.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid);hydrate?
The IUPAC name of bis(1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid);hydrate (CID 87748943) is bis(1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid);hydrate.
What is the SMILES notation for bis(1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid);hydrate?
The canonical SMILES for bis(1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid);hydrate is CC(C)Oc1ccc(-n2c(C(=O)O)cc3cc(Oc4ccc(C(F)(F)F)cc4)ccc32)cc1.CC(C)Oc1ccc(-n2c(C(=O)O)cc3cc(Oc4ccc(C(F)(F)F)cc4)ccc32)cc1.O.
What is the InChIKey of bis(1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid);hydrate?
The InChIKey is CZFBRNHSNSCLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H20F3NO4.H2O/c2*1-15(2)32-19-9-5-18(6-10-19)29-22-12-11-21(13-16(22)14-23(29)24(30)31)33-20-7-3-17(4-8-20)25(26,27)28;/h2*3-15H,1-2H3,(H,30,31);1H2.
What are the key properties of bis(1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid);hydrate?
bis(1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid);hydrate has a molecular weight of 928.88 g/mol, XLogP of 13.03, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid);hydrate is sourced from PubChem (CID 87748943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).