ethyl 5-(4-aminophenyl)sulfanyl-1H-indole-2-carboxylate

C17H16N2O2S — CID 10247192

IUPACethyl 5-(4-aminophenyl)sulfanyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Sc3ccc(N)cc3)ccc2[nH]1
InChIInChI=1S/C17H16N2O2S/c1-2-21-17(20)16-10-11-9-14(7-8-15(11)19-16)22-13-5-3-12(18)4-6-13/h3-10,19H,2,18H2,1H3
InChIKeyVCNXFPDSCFHZEC-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.08
Rot. Bonds4

About ethyl 5-(4-aminophenyl)sulfanyl-1H-indole-2-carboxylate

ethyl 5-(4-aminophenyl)sulfanyl-1H-indole-2-carboxylate (PubChem CID 10247192) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is ethyl 5-(4-aminophenyl)sulfanyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-aminophenyl)sulfanyl-1H-indole-2-carboxylate
PubChem CID10247192
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Nameethyl 5-(4-aminophenyl)sulfanyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Sc3ccc(N)cc3)ccc2[nH]1
InChIInChI=1S/C17H16N2O2S/c1-2-21-17(20)16-10-11-9-14(7-8-15(11)19-16)22-13-5-3-12(18)4-6-13/h3-10,19H,2,18H2,1H3
InChIKeyVCNXFPDSCFHZEC-UHFFFAOYSA-N
XLogP4.08
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-tert-butyl-1H-indole-2-carboxylate
CID 4714960
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
ethyl 5-(2-hydroxyethyl)-1H-indole-2-carboxylate
CID 68691266
ethyl 5-[(dimethylamino)methyl]-1H-indole-2-carboxylate
CID 146012562
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethyl 5-(2-cyanoethyl)-1H-indole-2-carboxylate
CID 70096807
ethyl 5-[[4-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-4-oxobutanoyl]amino]-1H-indole-2-carboxylate
CID 71513334
ethyl 5-(4-fluorophenoxy)-1H-indole-2-carboxylate
CID 172554681
2-propoxyethyl 5-amino-1H-indole-2-carboxylate
CID 107363371
ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate
CID 68719600
3,3-dimethylbutyl 5-amino-1H-indole-2-carboxylate
CID 107363380

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-aminophenyl)sulfanyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-(4-aminophenyl)sulfanyl-1H-indole-2-carboxylate (CID 10247192) is ethyl 5-(4-aminophenyl)sulfanyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-aminophenyl)sulfanyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-(4-aminophenyl)sulfanyl-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(Sc3ccc(N)cc3)ccc2[nH]1.
What is the InChIKey of ethyl 5-(4-aminophenyl)sulfanyl-1H-indole-2-carboxylate?
The InChIKey is VCNXFPDSCFHZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-2-21-17(20)16-10-11-9-14(7-8-15(11)19-16)22-13-5-3-12(18)4-6-13/h3-10,19H,2,18H2,1H3.
What are the key properties of ethyl 5-(4-aminophenyl)sulfanyl-1H-indole-2-carboxylate?
ethyl 5-(4-aminophenyl)sulfanyl-1H-indole-2-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-aminophenyl)sulfanyl-1H-indole-2-carboxylate is sourced from PubChem (CID 10247192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).