[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-chlorophenyl)pyrazole-3-carboxylate

C22H18ClN3O3 — CID 166376107

IUPAC[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-chlorophenyl)pyrazole-3-carboxylate
SMILESCCc1cccc2c(C(=O)COC(=O)c3ccn(-c4cccc(Cl)c4)n3)c[nH]c12
InChIInChI=1S/C22H18ClN3O3/c1-2-14-5-3-8-17-18(12-24-21(14)17)20(27)13-29-22(28)19-9-10-26(25-19)16-7-4-6-15(23)11-16/h3-12,24H,2,13H2,1H3
InChIKeyXDPLRFURMJRAJZ-UHFFFAOYSA-N
MW407.86 g/mol
LogP4.61
Rot. Bonds6

About [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-chlorophenyl)pyrazole-3-carboxylate

[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-chlorophenyl)pyrazole-3-carboxylate (PubChem CID 166376107) has the molecular formula C22H18ClN3O3 and a molecular weight of 407.86 g/mol. Its IUPAC name is [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-chlorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-chlorophenyl)pyrazole-3-carboxylate
PubChem CID166376107
Molecular FormulaC22H18ClN3O3
Molecular Weight407.86 g/mol
Exact Mass407.10
IUPAC Name[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-chlorophenyl)pyrazole-3-carboxylate
SMILESCCc1cccc2c(C(=O)COC(=O)c3ccn(-c4cccc(Cl)c4)n3)c[nH]c12
InChIInChI=1S/C22H18ClN3O3/c1-2-14-5-3-8-17-18(12-24-21(14)17)20(27)13-29-22(28)19-9-10-26(25-19)16-7-4-6-15(23)11-16/h3-12,24H,2,13H2,1H3
InChIKeyXDPLRFURMJRAJZ-UHFFFAOYSA-N
XLogP4.61
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27805798
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 1-tert-butylimidazole-4-carboxylate
CID 166338062
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-formylbenzoate
CID 7669451
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-carbamoylpyridine-2-carboxylate
CID 166376118
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 7483516
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204548
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] 2,3-dimethylbenzoate
CID 7765173
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7649508
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 5-carbamoylfuran-3-carboxylate
CID 166212387

Frequently Asked Questions

What is the IUPAC name of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-chlorophenyl)pyrazole-3-carboxylate?
The IUPAC name of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-chlorophenyl)pyrazole-3-carboxylate (CID 166376107) is [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-chlorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-chlorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-chlorophenyl)pyrazole-3-carboxylate is CCc1cccc2c(C(=O)COC(=O)c3ccn(-c4cccc(Cl)c4)n3)c[nH]c12.
What is the InChIKey of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-chlorophenyl)pyrazole-3-carboxylate?
The InChIKey is XDPLRFURMJRAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3/c1-2-14-5-3-8-17-18(12-24-21(14)17)20(27)13-29-22(28)19-9-10-26(25-19)16-7-4-6-15(23)11-16/h3-12,24H,2,13H2,1H3.
What are the key properties of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-chlorophenyl)pyrazole-3-carboxylate?
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-chlorophenyl)pyrazole-3-carboxylate has a molecular weight of 407.86 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-chlorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 166376107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).