[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

C21H17Cl2NO3 — CID 7873987

IUPAC[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCCc1cccc2c(C(=O)COC(=O)/C=C/c3ccc(Cl)cc3Cl)c[nH]c12
InChIInChI=1S/C21H17Cl2NO3/c1-2-13-4-3-5-16-17(11-24-21(13)16)19(25)12-27-20(26)9-7-14-6-8-15(22)10-18(14)23/h3-11,24H,2,12H2,1H3/b9-7+
InChIKeyPMBOUTBCZYHAIX-VQHVLOKHSA-N
MW402.28 g/mol
LogP5.48
Rot. Bonds6

About [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 7873987) has the molecular formula C21H17Cl2NO3 and a molecular weight of 402.28 g/mol. Its IUPAC name is [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID7873987
Molecular FormulaC21H17Cl2NO3
Molecular Weight402.28 g/mol
Exact Mass401.06
IUPAC Name[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCCc1cccc2c(C(=O)COC(=O)/C=C/c3ccc(Cl)cc3Cl)c[nH]c12
InChIInChI=1S/C21H17Cl2NO3/c1-2-13-4-3-5-16-17(11-24-21(13)16)19(25)12-27-20(26)9-7-14-6-8-15(22)10-18(14)23/h3-11,24H,2,12H2,1H3/b9-7+
InChIKeyPMBOUTBCZYHAIX-VQHVLOKHSA-N
XLogP5.48
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.28
LogP ≤ 55.48
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

[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794569
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8015241
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7873308
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 18280151
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 7483516
trans-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7777256
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-chlorophenyl)pyrazole-3-carboxylate
CID 166376107
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 3958807
[2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7873941
4-O-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239576
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-formylbenzoate
CID 7669451

Frequently Asked Questions

What is the IUPAC name of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (CID 7873987) is [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is CCc1cccc2c(C(=O)COC(=O)/C=C/c3ccc(Cl)cc3Cl)c[nH]c12.
What is the InChIKey of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is PMBOUTBCZYHAIX-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H17Cl2NO3/c1-2-13-4-3-5-16-17(11-24-21(13)16)19(25)12-27-20(26)9-7-14-6-8-15(22)10-18(14)23/h3-11,24H,2,12H2,1H3/b9-7+.
What are the key properties of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 402.28 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 7873987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).