ethyl 3-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]prop-2-ynoate

C28H24FN5O4 — CID 135333545

IUPACethyl 3-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)cc1OC
InChIInChI=1S/C28H24FN5O4/c1-4-38-27(35)10-7-18-5-6-19(13-25(18)37-3)23-15-26(33-17-32-23)31-11-12-34-20(16-30)14-21-24(36-2)9-8-22(29)28(21)34/h5-6,8-9,13-15,17H,4,11-12H2,1-3H3,(H,31,32,33)
InChIKeyISPOHKBGVBKWCJ-UHFFFAOYSA-N
MW513.53 g/mol
LogP4.15
Rot. Bonds8

About ethyl 3-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]prop-2-ynoate

ethyl 3-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]prop-2-ynoate (PubChem CID 135333545) has the molecular formula C28H24FN5O4 and a molecular weight of 513.53 g/mol. Its IUPAC name is ethyl 3-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]prop-2-ynoate
PubChem CID135333545
Molecular FormulaC28H24FN5O4
Molecular Weight513.53 g/mol
Exact Mass513.18
IUPAC Nameethyl 3-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)cc1OC
InChIInChI=1S/C28H24FN5O4/c1-4-38-27(35)10-7-18-5-6-19(13-25(18)37-3)23-15-26(33-17-32-23)31-11-12-34-20(16-30)14-21-24(36-2)9-8-22(29)28(21)34/h5-6,8-9,13-15,17H,4,11-12H2,1-3H3,(H,31,32,33)
InChIKeyISPOHKBGVBKWCJ-UHFFFAOYSA-N
XLogP4.15
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]prop-2-ynoate?
The IUPAC name of ethyl 3-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]prop-2-ynoate (CID 135333545) is ethyl 3-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]prop-2-ynoate.
What is the SMILES notation for ethyl 3-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]prop-2-ynoate?
The canonical SMILES for ethyl 3-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]prop-2-ynoate is CCOC(=O)C#Cc1ccc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)cc1OC.
What is the InChIKey of ethyl 3-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]prop-2-ynoate?
The InChIKey is ISPOHKBGVBKWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O4/c1-4-38-27(35)10-7-18-5-6-19(13-25(18)37-3)23-15-26(33-17-32-23)31-11-12-34-20(16-30)14-21-24(36-2)9-8-22(29)28(21)34/h5-6,8-9,13-15,17H,4,11-12H2,1-3H3,(H,31,32,33).
What are the key properties of ethyl 3-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]prop-2-ynoate?
ethyl 3-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]prop-2-ynoate has a molecular weight of 513.53 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]prop-2-ynoate is sourced from PubChem (CID 135333545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).