ethyl 6-chloro-3-[3-[(2,4-dichloro-3-deuteriophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate

C27H20Cl3N3O2 — CID 89310863

IUPACethyl 6-chloro-3-[3-[(2,4-dichloro-3-deuteriophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate
SMILES[2H]c1c(Cl)ccc(Cn2cnc(-c3ccccc3)c2-c2c(C(=O)OCC)[nH]c3cc(Cl)ccc23)c1Cl
InChIInChI=1S/C27H20Cl3N3O2/c1-2-35-27(34)25-23(20-11-10-19(29)13-22(20)32-25)26-24(16-6-4-3-5-7-16)31-15-33(26)14-17-8-9-18(28)12-21(17)30/h3-13,15,32H,2,14H2,1H3/i12D
InChIKeyCNDNRIFLMYDXRY-UQBWLURTSA-N
MW525.84 g/mol
LogP7.88
Rot. Bonds6

About ethyl 6-chloro-3-[3-[(2,4-dichloro-3-deuteriophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate

ethyl 6-chloro-3-[3-[(2,4-dichloro-3-deuteriophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate (PubChem CID 89310863) has the molecular formula C27H20Cl3N3O2 and a molecular weight of 525.84 g/mol. Its IUPAC name is ethyl 6-chloro-3-[3-[(2,4-dichloro-3-deuteriophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3-[3-[(2,4-dichloro-3-deuteriophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate
PubChem CID89310863
Molecular FormulaC27H20Cl3N3O2
Molecular Weight525.84 g/mol
Exact Mass524.07
IUPAC Nameethyl 6-chloro-3-[3-[(2,4-dichloro-3-deuteriophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate
SMILES[2H]c1c(Cl)ccc(Cn2cnc(-c3ccccc3)c2-c2c(C(=O)OCC)[nH]c3cc(Cl)ccc23)c1Cl
InChIInChI=1S/C27H20Cl3N3O2/c1-2-35-27(34)25-23(20-11-10-19(29)13-22(20)32-25)26-24(16-6-4-3-5-7-16)31-15-33(26)14-17-8-9-18(28)12-21(17)30/h3-13,15,32H,2,14H2,1H3/i12D
InChIKeyCNDNRIFLMYDXRY-UQBWLURTSA-N
XLogP7.88
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.84
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 6-chloro-3-[3-[(2,4-dichloro-3-deuteriophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3-[3-[(2,4-dichloro-3-deuteriophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-3-[3-[(2,4-dichloro-3-deuteriophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate (CID 89310863) is ethyl 6-chloro-3-[3-[(2,4-dichloro-3-deuteriophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3-[3-[(2,4-dichloro-3-deuteriophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-3-[3-[(2,4-dichloro-3-deuteriophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate is [2H]c1c(Cl)ccc(Cn2cnc(-c3ccccc3)c2-c2c(C(=O)OCC)[nH]c3cc(Cl)ccc23)c1Cl.
What is the InChIKey of ethyl 6-chloro-3-[3-[(2,4-dichloro-3-deuteriophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate?
The InChIKey is CNDNRIFLMYDXRY-UQBWLURTSA-N. The full InChI is InChI=1S/C27H20Cl3N3O2/c1-2-35-27(34)25-23(20-11-10-19(29)13-22(20)32-25)26-24(16-6-4-3-5-7-16)31-15-33(26)14-17-8-9-18(28)12-21(17)30/h3-13,15,32H,2,14H2,1H3/i12D.
What are the key properties of ethyl 6-chloro-3-[3-[(2,4-dichloro-3-deuteriophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate?
ethyl 6-chloro-3-[3-[(2,4-dichloro-3-deuteriophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate has a molecular weight of 525.84 g/mol, XLogP of 7.88, 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-[(2,4-dichloro-3-deuteriophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 89310863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).