ethyl 5,6-dimethoxy-3-(2-methylphenyl)sulfanyl-1H-indole-2-carboxylate

C20H21NO4S — CID 67550092

IUPACethyl 5,6-dimethoxy-3-(2-methylphenyl)sulfanyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1Sc1ccccc1C
InChIInChI=1S/C20H21NO4S/c1-5-25-20(22)18-19(26-17-9-7-6-8-12(17)2)13-10-15(23-3)16(24-4)11-14(13)21-18/h6-11,21H,5H2,1-4H3
InChIKeyNKYXMCXIDSVFHU-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.82
Rot. Bonds6

About ethyl 5,6-dimethoxy-3-(2-methylphenyl)sulfanyl-1H-indole-2-carboxylate

ethyl 5,6-dimethoxy-3-(2-methylphenyl)sulfanyl-1H-indole-2-carboxylate (PubChem CID 67550092) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl 5,6-dimethoxy-3-(2-methylphenyl)sulfanyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,6-dimethoxy-3-(2-methylphenyl)sulfanyl-1H-indole-2-carboxylate
PubChem CID67550092
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Nameethyl 5,6-dimethoxy-3-(2-methylphenyl)sulfanyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1Sc1ccccc1C
InChIInChI=1S/C20H21NO4S/c1-5-25-20(22)18-19(26-17-9-7-6-8-12(17)2)13-10-15(23-3)16(24-4)11-14(13)21-18/h6-11,21H,5H2,1-4H3
InChIKeyNKYXMCXIDSVFHU-UHFFFAOYSA-N
XLogP4.82
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate
CID 10660135
ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate
CID 146173933
4-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-4-oxobutanoic acid
CID 20885070
[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-diethylazanium
CID 2002344
ethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate
CID 71625158
5,6-dimethoxy-3-phenyl-1H-indole-2-carboxamide
CID 11522202
ethyl 5,8-dimethoxy-3,4-dimethyl-1,9-dihydropyrrolo[2,3-b]carbazole-2-carboxylate
CID 67851388
ethyl 7-methoxy-6-[2-(2-methylphenyl)ethoxy]-4-oxo-1H-quinoline-3-carboxylate
CID 25105443
ethyl 3-(3-bromophenyl)sulfanyl-6-chloro-1H-indole-2-carboxylate
CID 66765354
ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11451371
ethyl 3-propan-2-yloxy-1H-indole-2-carboxylate
CID 67372347
ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate
CID 663337

Frequently Asked Questions

What is the IUPAC name of ethyl 5,6-dimethoxy-3-(2-methylphenyl)sulfanyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5,6-dimethoxy-3-(2-methylphenyl)sulfanyl-1H-indole-2-carboxylate (CID 67550092) is ethyl 5,6-dimethoxy-3-(2-methylphenyl)sulfanyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5,6-dimethoxy-3-(2-methylphenyl)sulfanyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5,6-dimethoxy-3-(2-methylphenyl)sulfanyl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1Sc1ccccc1C.
What is the InChIKey of ethyl 5,6-dimethoxy-3-(2-methylphenyl)sulfanyl-1H-indole-2-carboxylate?
The InChIKey is NKYXMCXIDSVFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-5-25-20(22)18-19(26-17-9-7-6-8-12(17)2)13-10-15(23-3)16(24-4)11-14(13)21-18/h6-11,21H,5H2,1-4H3.
What are the key properties of ethyl 5,6-dimethoxy-3-(2-methylphenyl)sulfanyl-1H-indole-2-carboxylate?
ethyl 5,6-dimethoxy-3-(2-methylphenyl)sulfanyl-1H-indole-2-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6-dimethoxy-3-(2-methylphenyl)sulfanyl-1H-indole-2-carboxylate is sourced from PubChem (CID 67550092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).