(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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Related Compounds

(E)-3-[2-chloro-7-fluoro-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid
CID 82269277
(E)-3-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid
CID 82268377
1-(2-chloro-1-ethyl-7-fluoroindol-3-yl)ethanol
CID 82269259
1-benzyl-2-chloro-7-fluoroindole-3-carbaldehyde
CID 82269294
(E)-3-(2-chloro-7-methoxy-1-methylindol-3-yl)-2-methylprop-2-enoic acid
CID 82269385
(E)-3-(2-fluoro-6-methoxyphenyl)-2-methylprop-2-enoic acid
CID 131474129
2-chloro-7-fluoro-1-[(4-fluorophenyl)methyl]indole-3-carbaldehyde
CID 82269315
3-(1-ethyl-8-fluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid
CID 82248609
(E)-3-(4-chloro-2,6-difluorophenyl)-2-methylprop-2-enoic acid
CID 170873440
(E)-3-(2-chloro-5-methoxy-1-propylindol-3-yl)-2-methylprop-2-enoic acid
CID 82268884
(E)-3-[2-chloro-6-methyl-1-(2-methylpropyl)indol-3-yl]-2-methylprop-2-enoic acid
CID 82269647
(E)-2-methyl-3-(2-methylnaphthalen-1-yl)prop-2-enoic acid
CID 170873203

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).