3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid

C14H11Cl2NO4 — CID 53401090

IUPAC3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
SMILESCCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1C=CC(=O)O
InChIInChI=1S/C14H11Cl2NO4/c1-2-21-14(20)13-8(3-4-11(18)19)12-9(16)5-7(15)6-10(12)17-13/h3-6,17H,2H2,1H3,(H,18,19)
InChIKeyLKKCOOJMPHIVOU-UHFFFAOYSA-N
MW328.15 g/mol
LogP3.75
Rot. Bonds4

About 3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid

3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid (PubChem CID 53401090) has the molecular formula C14H11Cl2NO4 and a molecular weight of 328.15 g/mol. Its IUPAC name is 3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
PubChem CID53401090
Molecular FormulaC14H11Cl2NO4
Molecular Weight328.15 g/mol
Exact Mass327.01
IUPAC Name3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
SMILESCCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1C=CC(=O)O
InChIInChI=1S/C14H11Cl2NO4/c1-2-21-14(20)13-8(3-4-11(18)19)12-9(16)5-7(15)6-10(12)17-13/h3-6,17H,2H2,1H3,(H,18,19)
InChIKeyLKKCOOJMPHIVOU-UHFFFAOYSA-N
XLogP3.75
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 172638003
ethyl 4,6-dichloro-3-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate
CID 10673463
(E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 22407036
ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 10926924
ethyl 4,6-dichloro-3-(1,3-dioxolan-2-yl)-1H-indole-2-carboxylate
CID 170874265
diethyl 2-[[4,6-dichloro-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1H-indol-3-yl]methylidene]propanedioate
CID 142213092
(E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid
CID 5376882
ethyl 3-[2-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 174286195
(Z)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid
CID 98007479
4,6-dichloro-3-[(E)-3-oxo-5-phenylpent-1-enyl]-1H-indole-2-carboxylic acid
CID 145316475
ethyl 4,6-dichloro-3-[1-(2-methoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 174282944
3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 10691730

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid?
The IUPAC name of 3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid (CID 53401090) is 3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid?
The canonical SMILES for 3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid is CCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1C=CC(=O)O.
What is the InChIKey of 3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid?
The InChIKey is LKKCOOJMPHIVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO4/c1-2-21-14(20)13-8(3-4-11(18)19)12-9(16)5-7(15)6-10(12)17-13/h3-6,17H,2H2,1H3,(H,18,19).
What are the key properties of 3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid?
3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid has a molecular weight of 328.15 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 53401090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).