5-[[6-chloro-5-(5-fluoro-1H-indol-2-yl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid

C25H18ClFN2O2 — CID 90435305

IUPAC5-[[6-chloro-5-(5-fluoro-1H-indol-2-yl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid
SMILESCc1ccc(Cc2cc3cc(-c4cc5cc(F)ccc5[nH]4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C25H18ClFN2O2/c1-13-2-3-14(7-19(13)25(30)31)6-18-9-16-10-20(21(26)12-23(16)28-18)24-11-15-8-17(27)4-5-22(15)29-24/h2-5,7-12,28-29H,6H2,1H3,(H,30,31)
InChIKeySJRVWDFMWYOPFX-UHFFFAOYSA-N
MW432.88 g/mol
LogP6.71
Rot. Bonds4

About 5-[[6-chloro-5-(5-fluoro-1H-indol-2-yl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid

5-[[6-chloro-5-(5-fluoro-1H-indol-2-yl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid (PubChem CID 90435305) has the molecular formula C25H18ClFN2O2 and a molecular weight of 432.88 g/mol. Its IUPAC name is 5-[[6-chloro-5-(5-fluoro-1H-indol-2-yl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-(5-fluoro-1H-indol-2-yl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid
PubChem CID90435305
Molecular FormulaC25H18ClFN2O2
Molecular Weight432.88 g/mol
Exact Mass432.10
IUPAC Name5-[[6-chloro-5-(5-fluoro-1H-indol-2-yl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid
SMILESCc1ccc(Cc2cc3cc(-c4cc5cc(F)ccc5[nH]4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C25H18ClFN2O2/c1-13-2-3-14(7-19(13)25(30)31)6-18-9-16-10-20(21(26)12-23(16)28-18)24-11-15-8-17(27)4-5-22(15)29-24/h2-5,7-12,28-29H,6H2,1H3,(H,30,31)
InChIKeySJRVWDFMWYOPFX-UHFFFAOYSA-N
XLogP6.71
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.88
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-(5-fluoro-1H-indol-2-yl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-chloro-5-(5-fluoro-1H-indol-2-yl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid (CID 90435305) is 5-[[6-chloro-5-(5-fluoro-1H-indol-2-yl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-chloro-5-(5-fluoro-1H-indol-2-yl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-chloro-5-(5-fluoro-1H-indol-2-yl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid is Cc1ccc(Cc2cc3cc(-c4cc5cc(F)ccc5[nH]4)c(Cl)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[6-chloro-5-(5-fluoro-1H-indol-2-yl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid?
The InChIKey is SJRVWDFMWYOPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN2O2/c1-13-2-3-14(7-19(13)25(30)31)6-18-9-16-10-20(21(26)12-23(16)28-18)24-11-15-8-17(27)4-5-22(15)29-24/h2-5,7-12,28-29H,6H2,1H3,(H,30,31).
What are the key properties of 5-[[6-chloro-5-(5-fluoro-1H-indol-2-yl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid?
5-[[6-chloro-5-(5-fluoro-1H-indol-2-yl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid has a molecular weight of 432.88 g/mol, XLogP of 6.71, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-(5-fluoro-1H-indol-2-yl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 90435305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).