methyl 3-ethoxy-5-[3-fluoro-4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylate

C25H25F2N3O4S — CID 156711315

IUPACmethyl 3-ethoxy-5-[3-fluoro-4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylate
SMILESCCOc1cc(-c2nccc(NCCn3c(C)cc4c(OC)ccc(F)c43)c2F)sc1C(=O)OC
InChIInChI=1S/C25H25F2N3O4S/c1-5-34-19-13-20(35-24(19)25(31)33-4)22-21(27)17(8-9-29-22)28-10-11-30-14(2)12-15-18(32-3)7-6-16(26)23(15)30/h6-9,12-13H,5,10-11H2,1-4H3,(H,28,29)
InChIKeyNIIZMHPGOPRWPO-UHFFFAOYSA-N
MW501.56 g/mol
LogP5.66
Rot. Bonds9

About methyl 3-ethoxy-5-[3-fluoro-4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylate

methyl 3-ethoxy-5-[3-fluoro-4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylate (PubChem CID 156711315) has the molecular formula C25H25F2N3O4S and a molecular weight of 501.56 g/mol. Its IUPAC name is methyl 3-ethoxy-5-[3-fluoro-4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethoxy-5-[3-fluoro-4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylate
PubChem CID156711315
Molecular FormulaC25H25F2N3O4S
Molecular Weight501.56 g/mol
Exact Mass501.15
IUPAC Namemethyl 3-ethoxy-5-[3-fluoro-4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylate
SMILESCCOc1cc(-c2nccc(NCCn3c(C)cc4c(OC)ccc(F)c43)c2F)sc1C(=O)OC
InChIInChI=1S/C25H25F2N3O4S/c1-5-34-19-13-20(35-24(19)25(31)33-4)22-21(27)17(8-9-29-22)28-10-11-30-14(2)12-15-18(32-3)7-6-16(26)23(15)30/h6-9,12-13H,5,10-11H2,1-4H3,(H,28,29)
InChIKeyNIIZMHPGOPRWPO-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

Analyze methyl 3-ethoxy-5-[3-fluoro-4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylate with MolForge

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Related Compounds

US12011444, Example 1044
CID 135333093
US12011444, Example 805
CID 135333174
US12011444, Example 1049
CID 135333183
US12011444, Example 799
CID 135333221
US12011444, Example 258
CID 135333501
US12011444, Example 1048
CID 135333512
US12011444, Example 1043
CID 135333556
US12011444, Example 1029
CID 135333563
US12011444, Example 802
CID 135333578
US12011444, Example 1057
CID 135333587
US12011444, Example 797
CID 141524808
US12011444, Example 672
CID 141524814

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethoxy-5-[3-fluoro-4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-ethoxy-5-[3-fluoro-4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylate (CID 156711315) is methyl 3-ethoxy-5-[3-fluoro-4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-ethoxy-5-[3-fluoro-4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-ethoxy-5-[3-fluoro-4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylate is CCOc1cc(-c2nccc(NCCn3c(C)cc4c(OC)ccc(F)c43)c2F)sc1C(=O)OC.
What is the InChIKey of methyl 3-ethoxy-5-[3-fluoro-4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylate?
The InChIKey is NIIZMHPGOPRWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O4S/c1-5-34-19-13-20(35-24(19)25(31)33-4)22-21(27)17(8-9-29-22)28-10-11-30-14(2)12-15-18(32-3)7-6-16(26)23(15)30/h6-9,12-13H,5,10-11H2,1-4H3,(H,28,29).
What are the key properties of methyl 3-ethoxy-5-[3-fluoro-4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylate?
methyl 3-ethoxy-5-[3-fluoro-4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-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 3-ethoxy-5-[3-fluoro-4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylate is sourced from PubChem (CID 156711315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).