(E)-3-(2-chloro-1-ethyl-7-fluoroindol-3-yl)-2-methylprop-2-enoic acid

C14H13ClFNO2 — CID 82269262

IUPAC(E)-3-(2-chloro-1-ethyl-7-fluoroindol-3-yl)-2-methylprop-2-enoic acid
SMILESCCn1c(Cl)c(/C=C(\C)C(=O)O)c2cccc(F)c21
InChIInChI=1S/C14H13ClFNO2/c1-3-17-12-9(5-4-6-11(12)16)10(13(17)15)7-8(2)14(18)19/h4-7H,3H2,1-2H3,(H,18,19)/b8-7+
InChIKeyLVCRINXMHYWVNM-BQYQJAHWSA-N
MW281.71 g/mol
LogP3.94
Rot. Bonds3

About (E)-3-(2-chloro-1-ethyl-7-fluoroindol-3-yl)-2-methylprop-2-enoic acid

(E)-3-(2-chloro-1-ethyl-7-fluoroindol-3-yl)-2-methylprop-2-enoic acid (PubChem CID 82269262) has the molecular formula C14H13ClFNO2 and a molecular weight of 281.71 g/mol. Its IUPAC name is (E)-3-(2-chloro-1-ethyl-7-fluoroindol-3-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-1-ethyl-7-fluoroindol-3-yl)-2-methylprop-2-enoic acid
PubChem CID82269262
Molecular FormulaC14H13ClFNO2
Molecular Weight281.71 g/mol
Exact Mass281.06
IUPAC Name(E)-3-(2-chloro-1-ethyl-7-fluoroindol-3-yl)-2-methylprop-2-enoic acid
SMILESCCn1c(Cl)c(/C=C(\C)C(=O)O)c2cccc(F)c21
InChIInChI=1S/C14H13ClFNO2/c1-3-17-12-9(5-4-6-11(12)16)10(13(17)15)7-8(2)14(18)19/h4-7H,3H2,1-2H3,(H,18,19)/b8-7+
InChIKeyLVCRINXMHYWVNM-BQYQJAHWSA-N
XLogP3.94
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.71
LogP ≤ 53.94
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-chloro-1-ethyl-7-fluoroindol-3-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(2-chloro-1-ethyl-7-fluoroindol-3-yl)-2-methylprop-2-enoic acid (CID 82269262) is (E)-3-(2-chloro-1-ethyl-7-fluoroindol-3-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chloro-1-ethyl-7-fluoroindol-3-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chloro-1-ethyl-7-fluoroindol-3-yl)-2-methylprop-2-enoic acid is CCn1c(Cl)c(/C=C(\C)C(=O)O)c2cccc(F)c21.
What is the InChIKey of (E)-3-(2-chloro-1-ethyl-7-fluoroindol-3-yl)-2-methylprop-2-enoic acid?
The InChIKey is LVCRINXMHYWVNM-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H13ClFNO2/c1-3-17-12-9(5-4-6-11(12)16)10(13(17)15)7-8(2)14(18)19/h4-7H,3H2,1-2H3,(H,18,19)/b8-7+.
What are the key properties of (E)-3-(2-chloro-1-ethyl-7-fluoroindol-3-yl)-2-methylprop-2-enoic acid?
(E)-3-(2-chloro-1-ethyl-7-fluoroindol-3-yl)-2-methylprop-2-enoic acid has a molecular weight of 281.71 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-1-ethyl-7-fluoroindol-3-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 82269262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).