ethyl 3-chloro-5-(4-chlorophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate

C26H23Cl2NO3S — CID 69242063

IUPACethyl 3-chloro-5-(4-chlorophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(Cl)c2cc(Sc3ccc(Cl)cc3)ccc2n1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C26H23Cl2NO3S/c1-4-31-26(30)25-24(28)22-15-21(33-20-11-5-17(27)6-12-20)13-14-23(22)29(25)18-7-9-19(10-8-18)32-16(2)3/h5-16H,4H2,1-3H3
InChIKeyAIYFGDFKQULXBM-UHFFFAOYSA-N
MW500.45 g/mol
LogP8.05
Rot. Bonds7

About ethyl 3-chloro-5-(4-chlorophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate

ethyl 3-chloro-5-(4-chlorophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate (PubChem CID 69242063) has the molecular formula C26H23Cl2NO3S and a molecular weight of 500.45 g/mol. Its IUPAC name is ethyl 3-chloro-5-(4-chlorophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-5-(4-chlorophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
PubChem CID69242063
Molecular FormulaC26H23Cl2NO3S
Molecular Weight500.45 g/mol
Exact Mass499.08
IUPAC Nameethyl 3-chloro-5-(4-chlorophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(Cl)c2cc(Sc3ccc(Cl)cc3)ccc2n1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C26H23Cl2NO3S/c1-4-31-26(30)25-24(28)22-15-21(33-20-11-5-17(27)6-12-20)13-14-23(22)29(25)18-7-9-19(10-8-18)32-16(2)3/h5-16H,4H2,1-3H3
InChIKeyAIYFGDFKQULXBM-UHFFFAOYSA-N
XLogP8.05
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.45
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-5-(4-chlorophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate?
The IUPAC name of ethyl 3-chloro-5-(4-chlorophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate (CID 69242063) is ethyl 3-chloro-5-(4-chlorophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 3-chloro-5-(4-chlorophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate?
The canonical SMILES for ethyl 3-chloro-5-(4-chlorophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate is CCOC(=O)c1c(Cl)c2cc(Sc3ccc(Cl)cc3)ccc2n1-c1ccc(OC(C)C)cc1.
What is the InChIKey of ethyl 3-chloro-5-(4-chlorophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate?
The InChIKey is AIYFGDFKQULXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2NO3S/c1-4-31-26(30)25-24(28)22-15-21(33-20-11-5-17(27)6-12-20)13-14-23(22)29(25)18-7-9-19(10-8-18)32-16(2)3/h5-16H,4H2,1-3H3.
What are the key properties of ethyl 3-chloro-5-(4-chlorophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate?
ethyl 3-chloro-5-(4-chlorophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate has a molecular weight of 500.45 g/mol, XLogP of 8.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-5-(4-chlorophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate is sourced from PubChem (CID 69242063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).