4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]-2-fluorobenzoic acid

C31H25ClFNO3 — CID 11634910

IUPAC4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]-2-fluorobenzoic acid
SMILESCc1c(CCOc2ccc(C(=O)O)c(F)c2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H25ClFNO3/c1-20-25(16-17-37-24-13-14-26(31(35)36)28(33)19-24)27-18-23(32)12-15-29(27)34(20)30(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,18-19,30H,16-17H2,1H3,(H,35,36)
InChIKeySFKYNISBCJFHBK-UHFFFAOYSA-N
MW514.00 g/mol
LogP7.70
Rot. Bonds8

About 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]-2-fluorobenzoic acid

4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]-2-fluorobenzoic acid (PubChem CID 11634910) has the molecular formula C31H25ClFNO3 and a molecular weight of 514.00 g/mol. Its IUPAC name is 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]-2-fluorobenzoic acid
PubChem CID11634910
Molecular FormulaC31H25ClFNO3
Molecular Weight514.00 g/mol
Exact Mass513.15
IUPAC Name4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]-2-fluorobenzoic acid
SMILESCc1c(CCOc2ccc(C(=O)O)c(F)c2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H25ClFNO3/c1-20-25(16-17-37-24-13-14-26(31(35)36)28(33)19-24)27-18-23(32)12-15-29(27)34(20)30(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,18-19,30H,16-17H2,1H3,(H,35,36)
InChIKeySFKYNISBCJFHBK-UHFFFAOYSA-N
XLogP7.70
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.00
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]-2-fluorobenzoic acid?
The IUPAC name of 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]-2-fluorobenzoic acid (CID 11634910) is 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]-2-fluorobenzoic acid?
The canonical SMILES for 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]-2-fluorobenzoic acid is Cc1c(CCOc2ccc(C(=O)O)c(F)c2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]-2-fluorobenzoic acid?
The InChIKey is SFKYNISBCJFHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClFNO3/c1-20-25(16-17-37-24-13-14-26(31(35)36)28(33)19-24)27-18-23(32)12-15-29(27)34(20)30(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,18-19,30H,16-17H2,1H3,(H,35,36).
What are the key properties of 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]-2-fluorobenzoic acid?
4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]-2-fluorobenzoic acid has a molecular weight of 514.00 g/mol, XLogP of 7.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]-2-fluorobenzoic acid is sourced from PubChem (CID 11634910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).