ethyl 6-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-1-methyl-5-pyrrolidin-3-yloxyindole-3-carboxylate

C23H24BrFN2O3S — CID 177344406

IUPACethyl 6-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-1-methyl-5-pyrrolidin-3-yloxyindole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccc(F)cc2)n(C)c2cc(Br)c(OC3CCNC3)cc12
InChIInChI=1S/C23H24BrFN2O3S/c1-3-29-23(28)22-17-10-21(30-15-8-9-26-12-15)18(24)11-19(17)27(2)20(22)13-31-16-6-4-14(25)5-7-16/h4-7,10-11,15,26H,3,8-9,12-13H2,1-2H3
InChIKeyUEXFWSYCLCJNIA-UHFFFAOYSA-N
MW507.43 g/mol
LogP5.29
Rot. Bonds7

About ethyl 6-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-1-methyl-5-pyrrolidin-3-yloxyindole-3-carboxylate

ethyl 6-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-1-methyl-5-pyrrolidin-3-yloxyindole-3-carboxylate (PubChem CID 177344406) has the molecular formula C23H24BrFN2O3S and a molecular weight of 507.43 g/mol. Its IUPAC name is ethyl 6-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-1-methyl-5-pyrrolidin-3-yloxyindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-1-methyl-5-pyrrolidin-3-yloxyindole-3-carboxylate
PubChem CID177344406
Molecular FormulaC23H24BrFN2O3S
Molecular Weight507.43 g/mol
Exact Mass506.07
IUPAC Nameethyl 6-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-1-methyl-5-pyrrolidin-3-yloxyindole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccc(F)cc2)n(C)c2cc(Br)c(OC3CCNC3)cc12
InChIInChI=1S/C23H24BrFN2O3S/c1-3-29-23(28)22-17-10-21(30-15-8-9-26-12-15)18(24)11-19(17)27(2)20(22)13-31-16-6-4-14(25)5-7-16/h4-7,10-11,15,26H,3,8-9,12-13H2,1-2H3
InChIKeyUEXFWSYCLCJNIA-UHFFFAOYSA-N
XLogP5.29
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.43
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-1-methyl-5-pyrrolidin-3-yloxyindole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-1-methyl-5-pyrrolidin-3-yloxyindole-3-carboxylate (CID 177344406) is ethyl 6-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-1-methyl-5-pyrrolidin-3-yloxyindole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-1-methyl-5-pyrrolidin-3-yloxyindole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-1-methyl-5-pyrrolidin-3-yloxyindole-3-carboxylate is CCOC(=O)c1c(CSc2ccc(F)cc2)n(C)c2cc(Br)c(OC3CCNC3)cc12.
What is the InChIKey of ethyl 6-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-1-methyl-5-pyrrolidin-3-yloxyindole-3-carboxylate?
The InChIKey is UEXFWSYCLCJNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrFN2O3S/c1-3-29-23(28)22-17-10-21(30-15-8-9-26-12-15)18(24)11-19(17)27(2)20(22)13-31-16-6-4-14(25)5-7-16/h4-7,10-11,15,26H,3,8-9,12-13H2,1-2H3.
What are the key properties of ethyl 6-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-1-methyl-5-pyrrolidin-3-yloxyindole-3-carboxylate?
ethyl 6-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-1-methyl-5-pyrrolidin-3-yloxyindole-3-carboxylate has a molecular weight of 507.43 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-1-methyl-5-pyrrolidin-3-yloxyindole-3-carboxylate is sourced from PubChem (CID 177344406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).