ethyl 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate

C28H23Cl2N3O2 — CID 77245996

IUPACethyl 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)ncn1C(C)c1ccc(Cl)cc1
InChIInChI=1S/C28H23Cl2N3O2/c1-3-35-28(34)26-24(22-14-13-21(30)15-23(22)32-26)27-25(19-7-5-4-6-8-19)31-16-33(27)17(2)18-9-11-20(29)12-10-18/h4-17,32H,3H2,1-2H3
InChIKeyJFFYGFNSLUFCPU-UHFFFAOYSA-N
MW504.42 g/mol
LogP7.79
Rot. Bonds6

About ethyl 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate

ethyl 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate (PubChem CID 77245996) has the molecular formula C28H23Cl2N3O2 and a molecular weight of 504.42 g/mol. Its IUPAC name is ethyl 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate
PubChem CID77245996
Molecular FormulaC28H23Cl2N3O2
Molecular Weight504.42 g/mol
Exact Mass503.12
IUPAC Nameethyl 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)ncn1C(C)c1ccc(Cl)cc1
InChIInChI=1S/C28H23Cl2N3O2/c1-3-35-28(34)26-24(22-14-13-21(30)15-23(22)32-26)27-25(19-7-5-4-6-8-19)31-16-33(27)17(2)18-9-11-20(29)12-10-18/h4-17,32H,3H2,1-2H3
InChIKeyJFFYGFNSLUFCPU-UHFFFAOYSA-N
XLogP7.79
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.42
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate (CID 77245996) is ethyl 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)ncn1C(C)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate?
The InChIKey is JFFYGFNSLUFCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N3O2/c1-3-35-28(34)26-24(22-14-13-21(30)15-23(22)32-26)27-25(19-7-5-4-6-8-19)31-16-33(27)17(2)18-9-11-20(29)12-10-18/h4-17,32H,3H2,1-2H3.
What are the key properties of ethyl 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate?
ethyl 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate has a molecular weight of 504.42 g/mol, XLogP of 7.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 77245996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).