methyl 4'-(3-chloro-4-fluoroanilino)-2,5'-dioxospiro[1H-indole-3,2'-furan]-3'-carboxylate

C19H12ClFN2O5 — CID 172994564

IUPACmethyl 4'-(3-chloro-4-fluoroanilino)-2,5'-dioxospiro[1H-indole-3,2'-furan]-3'-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(F)c(Cl)c2)C(=O)OC12C(=O)Nc1ccccc12
InChIInChI=1S/C19H12ClFN2O5/c1-27-16(24)14-15(22-9-6-7-12(21)11(20)8-9)17(25)28-19(14)10-4-2-3-5-13(10)23-18(19)26/h2-8,22H,1H3,(H,23,26)
InChIKeyWEUJZJHRSBMSCY-UHFFFAOYSA-N
MW402.77 g/mol
LogP2.72
Rot. Bonds3

About methyl 4'-(3-chloro-4-fluoroanilino)-2,5'-dioxospiro[1H-indole-3,2'-furan]-3'-carboxylate

methyl 4'-(3-chloro-4-fluoroanilino)-2,5'-dioxospiro[1H-indole-3,2'-furan]-3'-carboxylate (PubChem CID 172994564) has the molecular formula C19H12ClFN2O5 and a molecular weight of 402.77 g/mol. Its IUPAC name is methyl 4'-(3-chloro-4-fluoroanilino)-2,5'-dioxospiro[1H-indole-3,2'-furan]-3'-carboxylate.

Molecular Properties

Compound Namemethyl 4'-(3-chloro-4-fluoroanilino)-2,5'-dioxospiro[1H-indole-3,2'-furan]-3'-carboxylate
PubChem CID172994564
Molecular FormulaC19H12ClFN2O5
Molecular Weight402.77 g/mol
Exact Mass402.04
IUPAC Namemethyl 4'-(3-chloro-4-fluoroanilino)-2,5'-dioxospiro[1H-indole-3,2'-furan]-3'-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(F)c(Cl)c2)C(=O)OC12C(=O)Nc1ccccc12
InChIInChI=1S/C19H12ClFN2O5/c1-27-16(24)14-15(22-9-6-7-12(21)11(20)8-9)17(25)28-19(14)10-4-2-3-5-13(10)23-18(19)26/h2-8,22H,1H3,(H,23,26)
InChIKeyWEUJZJHRSBMSCY-UHFFFAOYSA-N
XLogP2.72
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.77
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4'-(3-chloro-4-fluoroanilino)-2,5'-dioxospiro[1H-indole-3,2'-furan]-3'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4'-(3-chloro-4-fluoroanilino)-2,5'-dioxospiro[1H-indole-3,2'-furan]-3'-carboxylate?
The IUPAC name of methyl 4'-(3-chloro-4-fluoroanilino)-2,5'-dioxospiro[1H-indole-3,2'-furan]-3'-carboxylate (CID 172994564) is methyl 4'-(3-chloro-4-fluoroanilino)-2,5'-dioxospiro[1H-indole-3,2'-furan]-3'-carboxylate.
What is the SMILES notation for methyl 4'-(3-chloro-4-fluoroanilino)-2,5'-dioxospiro[1H-indole-3,2'-furan]-3'-carboxylate?
The canonical SMILES for methyl 4'-(3-chloro-4-fluoroanilino)-2,5'-dioxospiro[1H-indole-3,2'-furan]-3'-carboxylate is COC(=O)C1=C(Nc2ccc(F)c(Cl)c2)C(=O)OC12C(=O)Nc1ccccc12.
What is the InChIKey of methyl 4'-(3-chloro-4-fluoroanilino)-2,5'-dioxospiro[1H-indole-3,2'-furan]-3'-carboxylate?
The InChIKey is WEUJZJHRSBMSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN2O5/c1-27-16(24)14-15(22-9-6-7-12(21)11(20)8-9)17(25)28-19(14)10-4-2-3-5-13(10)23-18(19)26/h2-8,22H,1H3,(H,23,26).
What are the key properties of methyl 4'-(3-chloro-4-fluoroanilino)-2,5'-dioxospiro[1H-indole-3,2'-furan]-3'-carboxylate?
methyl 4'-(3-chloro-4-fluoroanilino)-2,5'-dioxospiro[1H-indole-3,2'-furan]-3'-carboxylate has a molecular weight of 402.77 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4'-(3-chloro-4-fluoroanilino)-2,5'-dioxospiro[1H-indole-3,2'-furan]-3'-carboxylate is sourced from PubChem (CID 172994564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).