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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Related Compounds

ethyl 5-bromo-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
CID 68696654
ethyl 5-(4-tert-butylphenyl)-1,3-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate
CID 68880421
ethyl 3-[(3,3-dimethyl-2-oxobutyl)amino]-5-hydroxy-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
CID 69239686
ethyl 3-formyl-1-(4-propan-2-yloxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate
CID 86628826
ethyl 5-(3-chlorophenoxy)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
CID 68963470
ethyl 4-acetamido-1,5-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate
CID 68695991
ethyl 5-(4-tert-butylphenyl)-3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
CID 66657717
ethyl 3-chloro-1-[4-(nitrosomethyl)phenyl]indole-2-carboxylate
CID 123210492
3-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carbonyl]amino]-2-methylpropanoic acid
CID 68964379
5-(2-bicyclo[2.2.1]heptanyl)-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid
CID 69240400
ethyl 2-chloro-4-propan-2-yloxybenzoate
CID 82551782
ethyl 4-(4-chlorophenyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylate
CID 157037273

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).