6-[amino(propylsulfanyl)amino]-2-(4-ethoxyphenyl)-1-methylindole-3-carbonitrile

C21H24N4OS — CID 143184339

IUPAC6-[amino(propylsulfanyl)amino]-2-(4-ethoxyphenyl)-1-methylindole-3-carbonitrile
SMILESCCCSN(N)c1ccc2c(C#N)c(-c3ccc(OCC)cc3)n(C)c2c1
InChIInChI=1S/C21H24N4OS/c1-4-12-27-25(23)16-8-11-18-19(14-22)21(24(3)20(18)13-16)15-6-9-17(10-7-15)26-5-2/h6-11,13H,4-5,12,23H2,1-3H3
InChIKeyMQEVESJNNFDUMH-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.85
Rot. Bonds7

About 6-[amino(propylsulfanyl)amino]-2-(4-ethoxyphenyl)-1-methylindole-3-carbonitrile

6-[amino(propylsulfanyl)amino]-2-(4-ethoxyphenyl)-1-methylindole-3-carbonitrile (PubChem CID 143184339) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 6-[amino(propylsulfanyl)amino]-2-(4-ethoxyphenyl)-1-methylindole-3-carbonitrile.

Molecular Properties

Compound Name6-[amino(propylsulfanyl)amino]-2-(4-ethoxyphenyl)-1-methylindole-3-carbonitrile
PubChem CID143184339
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name6-[amino(propylsulfanyl)amino]-2-(4-ethoxyphenyl)-1-methylindole-3-carbonitrile
SMILESCCCSN(N)c1ccc2c(C#N)c(-c3ccc(OCC)cc3)n(C)c2c1
InChIInChI=1S/C21H24N4OS/c1-4-12-27-25(23)16-8-11-18-19(14-22)21(24(3)20(18)13-16)15-6-9-17(10-7-15)26-5-2/h6-11,13H,4-5,12,23H2,1-3H3
InChIKeyMQEVESJNNFDUMH-UHFFFAOYSA-N
XLogP4.85
TPSA67.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-cyano-6-methoxy-1-methylindol-2-yl)phenyl]-N-methylethanesulfonamide
CID 58694320
N-[4-(3-cyano-6-methoxy-1-methylindol-2-yl)phenyl]-N-ethylmethanesulfinamide
CID 143184867
N-[4-[3-cyano-1-methyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-N-methylethanesulfonamide
CID 58724749
6-methoxy-1-methyl-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile
CID 143184569
2-(4-ethoxyphenyl)-1-ethyl-5-methoxyindole-3-carbonitrile
CID 58694355
N-[4-(3-cyano-6-hydroxy-1-methylindol-2-yl)phenyl]-N-methylmethanesulfinamide
CID 143185330
ethyl N-[4-[3-cyano-1-methyl-6-(3-morpholin-4-ylpropoxy)indol-2-yl]phenyl]carbamate
CID 143184497
ethyl N-[3-(3-cyano-6-methoxy-1-methylindol-2-yl)phenyl]carbamate
CID 143185175
N-[[4-(3-cyano-6-methoxy-1-methylindol-2-yl)phenyl]methyl]methanesulfinamide
CID 143184099
2-(4-aminophenyl)-1-cyclopentyl-6-ethoxyindole-3-carbonitrile;ethane;propyl formate
CID 143510951
N-[2-[4-(3-cyano-6-methoxy-1-methylindol-2-yl)phenyl]ethyl]methanesulfonamide
CID 143185159
2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-6-methoxy-1-methylindole-3-carbonitrile
CID 143183947

Frequently Asked Questions

What is the IUPAC name of 6-[amino(propylsulfanyl)amino]-2-(4-ethoxyphenyl)-1-methylindole-3-carbonitrile?
The IUPAC name of 6-[amino(propylsulfanyl)amino]-2-(4-ethoxyphenyl)-1-methylindole-3-carbonitrile (CID 143184339) is 6-[amino(propylsulfanyl)amino]-2-(4-ethoxyphenyl)-1-methylindole-3-carbonitrile.
What is the SMILES notation for 6-[amino(propylsulfanyl)amino]-2-(4-ethoxyphenyl)-1-methylindole-3-carbonitrile?
The canonical SMILES for 6-[amino(propylsulfanyl)amino]-2-(4-ethoxyphenyl)-1-methylindole-3-carbonitrile is CCCSN(N)c1ccc2c(C#N)c(-c3ccc(OCC)cc3)n(C)c2c1.
What is the InChIKey of 6-[amino(propylsulfanyl)amino]-2-(4-ethoxyphenyl)-1-methylindole-3-carbonitrile?
The InChIKey is MQEVESJNNFDUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-4-12-27-25(23)16-8-11-18-19(14-22)21(24(3)20(18)13-16)15-6-9-17(10-7-15)26-5-2/h6-11,13H,4-5,12,23H2,1-3H3.
What are the key properties of 6-[amino(propylsulfanyl)amino]-2-(4-ethoxyphenyl)-1-methylindole-3-carbonitrile?
6-[amino(propylsulfanyl)amino]-2-(4-ethoxyphenyl)-1-methylindole-3-carbonitrile has a molecular weight of 380.52 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino(propylsulfanyl)amino]-2-(4-ethoxyphenyl)-1-methylindole-3-carbonitrile is sourced from PubChem (CID 143184339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).