(E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]prop-2-enoic acid

C18H13F2NO3 — CID 170872297

IUPAC(E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]prop-2-enoic acid
SMILESCn1c(Oc2ccc(F)cc2F)c(/C=C/C(=O)O)c2ccccc21
InChIInChI=1S/C18H13F2NO3/c1-21-15-5-3-2-4-12(15)13(7-9-17(22)23)18(21)24-16-8-6-11(19)10-14(16)20/h2-10H,1H3,(H,22,23)/b9-7+
InChIKeyJERGCZSMQOAQHU-VQHVLOKHSA-N
MW329.30 g/mol
LogP4.35
Rot. Bonds4

About (E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]prop-2-enoic acid

(E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]prop-2-enoic acid (PubChem CID 170872297) has the molecular formula C18H13F2NO3 and a molecular weight of 329.30 g/mol. Its IUPAC name is (E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]prop-2-enoic acid
PubChem CID170872297
Molecular FormulaC18H13F2NO3
Molecular Weight329.30 g/mol
Exact Mass329.09
IUPAC Name(E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]prop-2-enoic acid
SMILESCn1c(Oc2ccc(F)cc2F)c(/C=C/C(=O)O)c2ccccc21
InChIInChI=1S/C18H13F2NO3/c1-21-15-5-3-2-4-12(15)13(7-9-17(22)23)18(21)24-16-8-6-11(19)10-14(16)20/h2-10H,1H3,(H,22,23)/b9-7+
InChIKeyJERGCZSMQOAQHU-VQHVLOKHSA-N
XLogP4.35
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]-2-methylprop-2-enoic acid
CID 170873356
[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]methanol
CID 170871680
methyl 2-amino-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]propanoate
CID 170883448
2-amino-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]propan-1-ol
CID 170892609
2-amino-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]propan-1-ol;hydrochloride
CID 170892608
3-[4-(2,4-difluorophenoxy)-2-methylphenyl]prop-2-enoic acid
CID 76936525
3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]prop-2-enoic acid
CID 54353537
(E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 43313447
3-[5-(3-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 66860504
(E)-3-(6-fluoro-1,3-dimethylindol-2-yl)prop-2-enoic acid
CID 82495984
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
3-(2-fluoro-6-methoxyphenyl)prop-2-enoic acid
CID 53401642

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]prop-2-enoic acid (CID 170872297) is (E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]prop-2-enoic acid is Cn1c(Oc2ccc(F)cc2F)c(/C=C/C(=O)O)c2ccccc21.
What is the InChIKey of (E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]prop-2-enoic acid?
The InChIKey is JERGCZSMQOAQHU-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H13F2NO3/c1-21-15-5-3-2-4-12(15)13(7-9-17(22)23)18(21)24-16-8-6-11(19)10-14(16)20/h2-10H,1H3,(H,22,23)/b9-7+.
What are the key properties of (E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]prop-2-enoic acid?
(E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]prop-2-enoic acid has a molecular weight of 329.30 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 170872297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).