ethyl 3-(3-bromophenyl)sulfanyl-6-chloro-1H-indole-2-carboxylate

C17H13BrClNO2S — CID 66765354

IUPACethyl 3-(3-bromophenyl)sulfanyl-6-chloro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1Sc1cccc(Br)c1
InChIInChI=1S/C17H13BrClNO2S/c1-2-22-17(21)15-16(23-12-5-3-4-10(18)8-12)13-7-6-11(19)9-14(13)20-15/h3-9,20H,2H2,1H3
InChIKeyWLIDTBILAIHQAM-UHFFFAOYSA-N
MW410.72 g/mol
LogP5.91
Rot. Bonds4

About ethyl 3-(3-bromophenyl)sulfanyl-6-chloro-1H-indole-2-carboxylate

ethyl 3-(3-bromophenyl)sulfanyl-6-chloro-1H-indole-2-carboxylate (PubChem CID 66765354) has the molecular formula C17H13BrClNO2S and a molecular weight of 410.72 g/mol. Its IUPAC name is ethyl 3-(3-bromophenyl)sulfanyl-6-chloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-bromophenyl)sulfanyl-6-chloro-1H-indole-2-carboxylate
PubChem CID66765354
Molecular FormulaC17H13BrClNO2S
Molecular Weight410.72 g/mol
Exact Mass408.95
IUPAC Nameethyl 3-(3-bromophenyl)sulfanyl-6-chloro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1Sc1cccc(Br)c1
InChIInChI=1S/C17H13BrClNO2S/c1-2-22-17(21)15-16(23-12-5-3-4-10(18)8-12)13-7-6-11(19)9-14(13)20-15/h3-9,20H,2H2,1H3
InChIKeyWLIDTBILAIHQAM-UHFFFAOYSA-N
XLogP5.91
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.72
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate
CID 71625158
ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate
CID 122192007
ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate
CID 146173933
ethyl 6-chloro-3-[2-(4-chlorophenyl)acetyl]-1H-indole-2-carboxylate
CID 122192016
2-[3-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethyl acetate
CID 151980094
ethyl 6-chloro-3-dodecanoyl-1H-indole-2-carboxylate
CID 122192011
ethyl 6-chloro-3-[3-(4-chlorophenyl)propanoyl]-1H-indole-2-carboxylate
CID 123995152
ethyl 6-bromo-3-formyl-1H-indole-2-carboxylate
CID 4286839
ethyl 4-(3,5-dichlorophenyl)sulfanyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 68702715
ethyl 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 102170434
methyl 5-chloro-3-(4-methylphenyl)sulfanyl-1H-indole-2-carboxylate
CID 10903684
ethyl 6-chloro-3-formyl-1H-indole-2-carboxylate;ethyl 6-chloro-1H-indole-2-carboxylate
CID 158792265

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromophenyl)sulfanyl-6-chloro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-(3-bromophenyl)sulfanyl-6-chloro-1H-indole-2-carboxylate (CID 66765354) is ethyl 3-(3-bromophenyl)sulfanyl-6-chloro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-(3-bromophenyl)sulfanyl-6-chloro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-(3-bromophenyl)sulfanyl-6-chloro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)ccc2c1Sc1cccc(Br)c1.
What is the InChIKey of ethyl 3-(3-bromophenyl)sulfanyl-6-chloro-1H-indole-2-carboxylate?
The InChIKey is WLIDTBILAIHQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClNO2S/c1-2-22-17(21)15-16(23-12-5-3-4-10(18)8-12)13-7-6-11(19)9-14(13)20-15/h3-9,20H,2H2,1H3.
What are the key properties of ethyl 3-(3-bromophenyl)sulfanyl-6-chloro-1H-indole-2-carboxylate?
ethyl 3-(3-bromophenyl)sulfanyl-6-chloro-1H-indole-2-carboxylate has a molecular weight of 410.72 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromophenyl)sulfanyl-6-chloro-1H-indole-2-carboxylate is sourced from PubChem (CID 66765354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).