[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate

C23H20ClN3O4 — CID 16603169

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate
SMILESCOc1ccc2c(c1)c(C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1)c(C)n2C1CC1
InChIInChI=1S/C23H20ClN3O4/c1-13-22(18-10-17(30-2)7-8-20(18)27(13)16-5-6-16)23(29)31-12-21(28)26-15-4-3-14(11-25)19(24)9-15/h3-4,7-10,16H,5-6,12H2,1-2H3,(H,26,28)
InChIKeyHYENPNOZWXLLTB-UHFFFAOYSA-N
MW437.88 g/mol
LogP4.61
Rot. Bonds6

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate (PubChem CID 16603169) has the molecular formula C23H20ClN3O4 and a molecular weight of 437.88 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate
PubChem CID16603169
Molecular FormulaC23H20ClN3O4
Molecular Weight437.88 g/mol
Exact Mass437.11
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate
SMILESCOc1ccc2c(c1)c(C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1)c(C)n2C1CC1
InChIInChI=1S/C23H20ClN3O4/c1-13-22(18-10-17(30-2)7-8-20(18)27(13)16-5-6-16)23(29)31-12-21(28)26-15-4-3-14(11-25)19(24)9-15/h3-4,7-10,16H,5-6,12H2,1-2H3,(H,26,28)
InChIKeyHYENPNOZWXLLTB-UHFFFAOYSA-N
XLogP4.61
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate with MolForge

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Related Compounds

(7-acetamido-2-oxochromen-4-yl)methyl 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate
CID 16603170
N-(3-chloro-4-cyanophenyl)-2-(7-methoxynaphthalen-2-yl)oxyacetamide
CID 7652495
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502300
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7840025
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46613897
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 8020366
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate
CID 8708615
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949456
N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)acetamide
CID 54924873
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7868175
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7531399

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate (CID 16603169) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate is COc1ccc2c(c1)c(C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1)c(C)n2C1CC1.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate?
The InChIKey is HYENPNOZWXLLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4/c1-13-22(18-10-17(30-2)7-8-20(18)27(13)16-5-6-16)23(29)31-12-21(28)26-15-4-3-14(11-25)19(24)9-15/h3-4,7-10,16H,5-6,12H2,1-2H3,(H,26,28).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate has a molecular weight of 437.88 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate is sourced from PubChem (CID 16603169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).