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

C19H15F2NO3 — CID 170873356

IUPAC(E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(Oc2ccc(F)cc2F)n(C)c2ccccc12)C(=O)O
InChIInChI=1S/C19H15F2NO3/c1-11(19(23)24)9-14-13-5-3-4-6-16(13)22(2)18(14)25-17-8-7-12(20)10-15(17)21/h3-10H,1-2H3,(H,23,24)/b11-9+
InChIKeyGUNDCXMVUPDIBB-PKNBQFBNSA-N
MW343.33 g/mol
LogP4.74
Rot. Bonds4

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

(E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]-2-methylprop-2-enoic acid (PubChem CID 170873356) has the molecular formula C19H15F2NO3 and a molecular weight of 343.33 g/mol. Its IUPAC name is (E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]-2-methylprop-2-enoic acid
PubChem CID170873356
Molecular FormulaC19H15F2NO3
Molecular Weight343.33 g/mol
Exact Mass343.10
IUPAC Name(E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(Oc2ccc(F)cc2F)n(C)c2ccccc12)C(=O)O
InChIInChI=1S/C19H15F2NO3/c1-11(19(23)24)9-14-13-5-3-4-6-16(13)22(2)18(14)25-17-8-7-12(20)10-15(17)21/h3-10H,1-2H3,(H,23,24)/b11-9+
InChIKeyGUNDCXMVUPDIBB-PKNBQFBNSA-N
XLogP4.74
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 54.74
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]prop-2-enoic acid
CID 170872297
[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
(E)-2-methyl-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoic acid
CID 170873291
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
4-[3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]propyl]morpholine
CID 170870926
(E)-3-(2-chloro-7-methoxy-1-methylindol-3-yl)-2-methylprop-2-enoic acid
CID 82269385
(Z)-3-(3-fluoro-4-methoxyphenyl)-2-methylprop-2-enoic acid
CID 75360951
(Z)-3-(3-fluorophenyl)-2-methylprop-2-enoic acid
CID 131513172
(E)-3-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid
CID 82268377
(3-chloro-5-fluoro-1-methylindol-2-yl) hydrogen carbonate
CID 67803265

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]-2-methylprop-2-enoic acid (CID 170873356) is (E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]-2-methylprop-2-enoic acid is C/C(=C\c1c(Oc2ccc(F)cc2F)n(C)c2ccccc12)C(=O)O.
What is the InChIKey of (E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]-2-methylprop-2-enoic acid?
The InChIKey is GUNDCXMVUPDIBB-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H15F2NO3/c1-11(19(23)24)9-14-13-5-3-4-6-16(13)22(2)18(14)25-17-8-7-12(20)10-15(17)21/h3-10H,1-2H3,(H,23,24)/b11-9+.
What are the key properties of (E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]-2-methylprop-2-enoic acid?
(E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]-2-methylprop-2-enoic acid has a molecular weight of 343.33 g/mol, XLogP of 4.74, 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]-2-methylprop-2-enoic acid is sourced from PubChem (CID 170873356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).