methyl 5-[4-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-3-ethoxythiophene-2-carboxylate

C25H25F2N3O4S — CID 156711338

IUPACmethyl 5-[4-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-3-ethoxythiophene-2-carboxylate
SMILESCCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)cc(F)c(F)c43)ccn2)sc1C(=O)OC
InChIInChI=1S/C25H25F2N3O4S/c1-5-34-20-13-21(35-24(20)25(31)33-4)18-11-15(6-7-29-18)28-8-9-30-14(2)10-16-19(32-3)12-17(26)22(27)23(16)30/h6-7,10-13H,5,8-9H2,1-4H3,(H,28,29)
InChIKeyJQXIKZMKIDNYKS-UHFFFAOYSA-N
MW501.56 g/mol
LogP5.66
Rot. Bonds9

About methyl 5-[4-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-3-ethoxythiophene-2-carboxylate

methyl 5-[4-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-3-ethoxythiophene-2-carboxylate (PubChem CID 156711338) has the molecular formula C25H25F2N3O4S and a molecular weight of 501.56 g/mol. Its IUPAC name is methyl 5-[4-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-3-ethoxythiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-3-ethoxythiophene-2-carboxylate
PubChem CID156711338
Molecular FormulaC25H25F2N3O4S
Molecular Weight501.56 g/mol
Exact Mass501.15
IUPAC Namemethyl 5-[4-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-3-ethoxythiophene-2-carboxylate
SMILESCCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)cc(F)c(F)c43)ccn2)sc1C(=O)OC
InChIInChI=1S/C25H25F2N3O4S/c1-5-34-20-13-21(35-24(20)25(31)33-4)18-11-15(6-7-29-18)28-8-9-30-14(2)10-16-19(32-3)12-17(26)22(27)23(16)30/h6-7,10-13H,5,8-9H2,1-4H3,(H,28,29)
InChIKeyJQXIKZMKIDNYKS-UHFFFAOYSA-N
XLogP5.66
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-3-ethoxythiophene-2-carboxylate?
The IUPAC name of methyl 5-[4-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-3-ethoxythiophene-2-carboxylate (CID 156711338) is methyl 5-[4-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-3-ethoxythiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-3-ethoxythiophene-2-carboxylate?
The canonical SMILES for methyl 5-[4-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-3-ethoxythiophene-2-carboxylate is CCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)cc(F)c(F)c43)ccn2)sc1C(=O)OC.
What is the InChIKey of methyl 5-[4-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-3-ethoxythiophene-2-carboxylate?
The InChIKey is JQXIKZMKIDNYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O4S/c1-5-34-20-13-21(35-24(20)25(31)33-4)18-11-15(6-7-29-18)28-8-9-30-14(2)10-16-19(32-3)12-17(26)22(27)23(16)30/h6-7,10-13H,5,8-9H2,1-4H3,(H,28,29).
What are the key properties of methyl 5-[4-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-3-ethoxythiophene-2-carboxylate?
methyl 5-[4-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-3-ethoxythiophene-2-carboxylate has a molecular weight of 501.56 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-3-ethoxythiophene-2-carboxylate is sourced from PubChem (CID 156711338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).