methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate

C25H28FNO3 — CID 141380846

IUPACmethyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate
SMILESCOC(=O)C=CCC(O)CCc1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C
InChIInChI=1S/C25H28FNO3/c1-17(2)27-22-9-5-4-8-21(22)25(18-11-13-19(26)14-12-18)23(27)16-15-20(28)7-6-10-24(29)30-3/h4-6,8-14,17,20,28H,7,15-16H2,1-3H3
InChIKeyGLPRGYCJOSTCEH-UHFFFAOYSA-N
MW409.50 g/mol
LogP5.44
Rot. Bonds8

About methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate

methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate (PubChem CID 141380846) has the molecular formula C25H28FNO3 and a molecular weight of 409.50 g/mol. Its IUPAC name is methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate.

Molecular Properties

Compound Namemethyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate
PubChem CID141380846
Molecular FormulaC25H28FNO3
Molecular Weight409.50 g/mol
Exact Mass409.21
IUPAC Namemethyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate
SMILESCOC(=O)C=CCC(O)CCc1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C
InChIInChI=1S/C25H28FNO3/c1-17(2)27-22-9-5-4-8-21(22)25(18-11-13-19(26)14-12-18)23(27)16-15-20(28)7-6-10-24(29)30-3/h4-6,8-14,17,20,28H,7,15-16H2,1-3H3
InChIKeyGLPRGYCJOSTCEH-UHFFFAOYSA-N
XLogP5.44
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.50
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate?
The IUPAC name of methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate (CID 141380846) is methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate.
What is the SMILES notation for methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate?
The canonical SMILES for methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate is COC(=O)C=CCC(O)CCc1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C.
What is the InChIKey of methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate?
The InChIKey is GLPRGYCJOSTCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO3/c1-17(2)27-22-9-5-4-8-21(22)25(18-11-13-19(26)14-12-18)23(27)16-15-20(28)7-6-10-24(29)30-3/h4-6,8-14,17,20,28H,7,15-16H2,1-3H3.
What are the key properties of methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate?
methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate has a molecular weight of 409.50 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate is sourced from PubChem (CID 141380846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).