1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile

C22H21N3O2S — CID 143184280

IUPAC1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile
SMILESC=S(C)(=O)Nc1ccc(C#Cc2c(C#N)c3ccc(OC)cc3n2CC)cc1
InChIInChI=1S/C22H21N3O2S/c1-5-25-21(20(15-23)19-12-11-18(27-2)14-22(19)25)13-8-16-6-9-17(10-7-16)24-28(3,4)26/h6-7,9-12,14H,3,5H2,1-2,4H3,(H,24,26)
InChIKeyCDRRVALAOWBIIE-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.61
Rot. Bonds4

About 1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile

1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile (PubChem CID 143184280) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile
PubChem CID143184280
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile
SMILESC=S(C)(=O)Nc1ccc(C#Cc2c(C#N)c3ccc(OC)cc3n2CC)cc1
InChIInChI=1S/C22H21N3O2S/c1-5-25-21(20(15-23)19-12-11-18(27-2)14-22(19)25)13-8-16-6-9-17(10-7-16)24-28(3,4)26/h6-7,9-12,14H,3,5H2,1-2,4H3,(H,24,26)
InChIKeyCDRRVALAOWBIIE-UHFFFAOYSA-N
XLogP3.61
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-2-methoxyacetamide
CID 58693969
sodium;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;hydride
CID 157230403
1-ethyl-6-methoxy-2-[2-[4-(2-oxoimidazolidin-1-yl)phenyl]ethynyl]indole-3-carbonitrile
CID 59426440
1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile
CID 58694494
acetyl chloride;2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]acetamide;N,N-diethylethanamine;oxolane
CID 162080073
1-(2-chloroethyl)-3-[3-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea
CID 58694440
6-bromo-1-(4-methoxyphenyl)-2-methylindole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]propane-2-sulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide
CID 158116634
N-[4-[2-(3-cyano-1-ethyl-6-hydroxyindol-2-yl)ethynyl]phenyl]ethanesulfinamide
CID 143184735
1-ethyl-6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indol-3-amine
CID 70844613
2-amino-1-ethyl-6-methoxyindole-3-carbonitrile
CID 90970598
dipotassium;1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;1-ethyl-6-methoxy-2-[2-[4-(2-oxoimidazolidin-1-yl)phenyl]ethynyl]indole-3-carbonitrile;hydride;oxido formate
CID 158037900
N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-2-thiomorpholin-4-ylethanesulfonamide
CID 58693906

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile?
The IUPAC name of 1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile (CID 143184280) is 1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile.
What is the SMILES notation for 1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile?
The canonical SMILES for 1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile is C=S(C)(=O)Nc1ccc(C#Cc2c(C#N)c3ccc(OC)cc3n2CC)cc1.
What is the InChIKey of 1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile?
The InChIKey is CDRRVALAOWBIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-5-25-21(20(15-23)19-12-11-18(27-2)14-22(19)25)13-8-16-6-9-17(10-7-16)24-28(3,4)26/h6-7,9-12,14H,3,5H2,1-2,4H3,(H,24,26).
What are the key properties of 1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile?
1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile has a molecular weight of 391.50 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile is sourced from PubChem (CID 143184280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).