ethyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate

C26H30FNO4 — CID 142677617

IUPACethyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
SMILESC=CC(O)CC(O)C(C(=O)OCC)c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C
InChIInChI=1S/C26H30FNO4/c1-5-19(29)15-22(30)24(26(31)32-6-2)25-23(17-11-13-18(27)14-12-17)20-9-7-8-10-21(20)28(25)16(3)4/h5,7-14,16,19,22,24,29-30H,1,6,15H2,2-4H3
InChIKeyOIZGRUVEROIEMQ-UHFFFAOYSA-N
MW439.53 g/mol
LogP4.97
Rot. Bonds9

About ethyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate

ethyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 142677617) has the molecular formula C26H30FNO4 and a molecular weight of 439.53 g/mol. Its IUPAC name is ethyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Nameethyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID142677617
Molecular FormulaC26H30FNO4
Molecular Weight439.53 g/mol
Exact Mass439.22
IUPAC Nameethyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
SMILESC=CC(O)CC(O)C(C(=O)OCC)c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C
InChIInChI=1S/C26H30FNO4/c1-5-19(29)15-22(30)24(26(31)32-6-2)25-23(17-11-13-18(27)14-12-17)20-9-7-8-10-21(20)28(25)16(3)4/h5,7-14,16,19,22,24,29-30H,1,6,15H2,2-4H3
InChIKeyOIZGRUVEROIEMQ-UHFFFAOYSA-N
XLogP4.97
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of ethyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate (CID 142677617) is ethyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for ethyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for ethyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate is C=CC(O)CC(O)C(C(=O)OCC)c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C.
What is the InChIKey of ethyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is OIZGRUVEROIEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO4/c1-5-19(29)15-22(30)24(26(31)32-6-2)25-23(17-11-13-18(27)14-12-17)20-9-7-8-10-21(20)28(25)16(3)4/h5,7-14,16,19,22,24,29-30H,1,6,15H2,2-4H3.
What are the key properties of ethyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate?
ethyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 439.53 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 142677617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).