(E)-3-[2-[(1-benzylindol-5-yl)methyl]-5-fluorophenyl]prop-2-enoic acid

C25H20FNO2 — CID 21198664

IUPAC(E)-3-[2-[(1-benzylindol-5-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1Cc1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C25H20FNO2/c26-23-9-7-20(21(16-23)8-11-25(28)29)14-19-6-10-24-22(15-19)12-13-27(24)17-18-4-2-1-3-5-18/h1-13,15-16H,14,17H2,(H,28,29)/b11-8+
InChIKeyRSVLWJODVMBCLM-DHZHZOJOSA-N
MW385.44 g/mol
LogP5.52
Rot. Bonds6

About (E)-3-[2-[(1-benzylindol-5-yl)methyl]-5-fluorophenyl]prop-2-enoic acid

(E)-3-[2-[(1-benzylindol-5-yl)methyl]-5-fluorophenyl]prop-2-enoic acid (PubChem CID 21198664) has the molecular formula C25H20FNO2 and a molecular weight of 385.44 g/mol. Its IUPAC name is (E)-3-[2-[(1-benzylindol-5-yl)methyl]-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(1-benzylindol-5-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
PubChem CID21198664
Molecular FormulaC25H20FNO2
Molecular Weight385.44 g/mol
Exact Mass385.15
IUPAC Name(E)-3-[2-[(1-benzylindol-5-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1Cc1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C25H20FNO2/c26-23-9-7-20(21(16-23)8-11-25(28)29)14-19-6-10-24-22(15-19)12-13-27(24)17-18-4-2-1-3-5-18/h1-13,15-16H,14,17H2,(H,28,29)/b11-8+
InChIKeyRSVLWJODVMBCLM-DHZHZOJOSA-N
XLogP5.52
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.44
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-3-[2-[(1-benzylindol-5-yl)methyl]-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(1-benzylindol-5-yl)methyl]-5-fluorophenyl]prop-2-enoic acid (CID 21198664) is (E)-3-[2-[(1-benzylindol-5-yl)methyl]-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(1-benzylindol-5-yl)methyl]-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(1-benzylindol-5-yl)methyl]-5-fluorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(F)ccc1Cc1ccc2c(ccn2Cc2ccccc2)c1.
What is the InChIKey of (E)-3-[2-[(1-benzylindol-5-yl)methyl]-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is RSVLWJODVMBCLM-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H20FNO2/c26-23-9-7-20(21(16-23)8-11-25(28)29)14-19-6-10-24-22(15-19)12-13-27(24)17-18-4-2-1-3-5-18/h1-13,15-16H,14,17H2,(H,28,29)/b11-8+.
What are the key properties of (E)-3-[2-[(1-benzylindol-5-yl)methyl]-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-[(1-benzylindol-5-yl)methyl]-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 385.44 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(1-benzylindol-5-yl)methyl]-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 21198664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).