ethyl 4-[5-chloro-3-(4-chlorophenyl)-1-methylindole-2-carbonyl]piperazine-1-carboxylate

C23H23Cl2N3O3 — CID 25250228

IUPACethyl 4-[5-chloro-3-(4-chlorophenyl)-1-methylindole-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2c(-c3ccc(Cl)cc3)c3cc(Cl)ccc3n2C)CC1
InChIInChI=1S/C23H23Cl2N3O3/c1-3-31-23(30)28-12-10-27(11-13-28)22(29)21-20(15-4-6-16(24)7-5-15)18-14-17(25)8-9-19(18)26(21)2/h4-9,14H,3,10-13H2,1-2H3
InChIKeyDVMNASDZLPIPBY-UHFFFAOYSA-N
MW460.36 g/mol
LogP5.07
Rot. Bonds3

About ethyl 4-[5-chloro-3-(4-chlorophenyl)-1-methylindole-2-carbonyl]piperazine-1-carboxylate

ethyl 4-[5-chloro-3-(4-chlorophenyl)-1-methylindole-2-carbonyl]piperazine-1-carboxylate (PubChem CID 25250228) has the molecular formula C23H23Cl2N3O3 and a molecular weight of 460.36 g/mol. Its IUPAC name is ethyl 4-[5-chloro-3-(4-chlorophenyl)-1-methylindole-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-chloro-3-(4-chlorophenyl)-1-methylindole-2-carbonyl]piperazine-1-carboxylate
PubChem CID25250228
Molecular FormulaC23H23Cl2N3O3
Molecular Weight460.36 g/mol
Exact Mass459.11
IUPAC Nameethyl 4-[5-chloro-3-(4-chlorophenyl)-1-methylindole-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2c(-c3ccc(Cl)cc3)c3cc(Cl)ccc3n2C)CC1
InChIInChI=1S/C23H23Cl2N3O3/c1-3-31-23(30)28-12-10-27(11-13-28)22(29)21-20(15-4-6-16(24)7-5-15)18-14-17(25)8-9-19(18)26(21)2/h4-9,14H,3,10-13H2,1-2H3
InChIKeyDVMNASDZLPIPBY-UHFFFAOYSA-N
XLogP5.07
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.36
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-chloro-3-(4-chlorophenyl)-1-methylindole-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-chloro-3-(4-chlorophenyl)-1-methylindole-2-carbonyl]piperazine-1-carboxylate (CID 25250228) is ethyl 4-[5-chloro-3-(4-chlorophenyl)-1-methylindole-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-chloro-3-(4-chlorophenyl)-1-methylindole-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-chloro-3-(4-chlorophenyl)-1-methylindole-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2c(-c3ccc(Cl)cc3)c3cc(Cl)ccc3n2C)CC1.
What is the InChIKey of ethyl 4-[5-chloro-3-(4-chlorophenyl)-1-methylindole-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is DVMNASDZLPIPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3/c1-3-31-23(30)28-12-10-27(11-13-28)22(29)21-20(15-4-6-16(24)7-5-15)18-14-17(25)8-9-19(18)26(21)2/h4-9,14H,3,10-13H2,1-2H3.
What are the key properties of ethyl 4-[5-chloro-3-(4-chlorophenyl)-1-methylindole-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[5-chloro-3-(4-chlorophenyl)-1-methylindole-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 460.36 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-chloro-3-(4-chlorophenyl)-1-methylindole-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 25250228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).