2-[3-(butylaminosulfanylamino)phenyl]-6-methoxy-1-propylindole-3-carbonitrile

C23H28N4OS — CID 143184363

IUPAC2-[3-(butylaminosulfanylamino)phenyl]-6-methoxy-1-propylindole-3-carbonitrile
SMILESCCCCNSNc1cccc(-c2c(C#N)c3ccc(OC)cc3n2CCC)c1
InChIInChI=1S/C23H28N4OS/c1-4-6-12-25-29-26-18-9-7-8-17(14-18)23-21(16-24)20-11-10-19(28-3)15-22(20)27(23)13-5-2/h7-11,14-15,25-26H,4-6,12-13H2,1-3H3
InChIKeyWEDXLGFDVACMQP-UHFFFAOYSA-N
MW408.57 g/mol
LogP5.96
Rot. Bonds10

About 2-[3-(butylaminosulfanylamino)phenyl]-6-methoxy-1-propylindole-3-carbonitrile

2-[3-(butylaminosulfanylamino)phenyl]-6-methoxy-1-propylindole-3-carbonitrile (PubChem CID 143184363) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-[3-(butylaminosulfanylamino)phenyl]-6-methoxy-1-propylindole-3-carbonitrile.

Molecular Properties

Compound Name2-[3-(butylaminosulfanylamino)phenyl]-6-methoxy-1-propylindole-3-carbonitrile
PubChem CID143184363
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name2-[3-(butylaminosulfanylamino)phenyl]-6-methoxy-1-propylindole-3-carbonitrile
SMILESCCCCNSNc1cccc(-c2c(C#N)c3ccc(OC)cc3n2CCC)c1
InChIInChI=1S/C23H28N4OS/c1-4-6-12-25-29-26-18-9-7-8-17(14-18)23-21(16-24)20-11-10-19(28-3)15-22(20)27(23)13-5-2/h7-11,14-15,25-26H,4-6,12-13H2,1-3H3
InChIKeyWEDXLGFDVACMQP-UHFFFAOYSA-N
XLogP5.96
TPSA62.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]methanesulfonamide
CID 58694205
1-butyl-3-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]urea
CID 58694419
1-butyl-3-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]urea;molecular hydrogen
CID 143184904
propyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 58694159
ethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 59424974
N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-2-methylpropanamide
CID 58693933
phenyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 58694220
propyl N-[3-(3-cyano-6-methoxy-1-methylindol-2-yl)phenyl]carbamate
CID 143183965
N-[4-(1-butyl-3-cyano-6-methoxyindol-2-yl)phenyl]propane-2-sulfonamide
CID 58694504
1-[3-(3-cyano-5-methoxy-1-propylindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 143184930
ethyl N-[3-(3-cyano-6-methoxy-1-methylindol-2-yl)phenyl]carbamate
CID 143185175
1-butyl-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]urea
CID 25049866

Frequently Asked Questions

What is the IUPAC name of 2-[3-(butylaminosulfanylamino)phenyl]-6-methoxy-1-propylindole-3-carbonitrile?
The IUPAC name of 2-[3-(butylaminosulfanylamino)phenyl]-6-methoxy-1-propylindole-3-carbonitrile (CID 143184363) is 2-[3-(butylaminosulfanylamino)phenyl]-6-methoxy-1-propylindole-3-carbonitrile.
What is the SMILES notation for 2-[3-(butylaminosulfanylamino)phenyl]-6-methoxy-1-propylindole-3-carbonitrile?
The canonical SMILES for 2-[3-(butylaminosulfanylamino)phenyl]-6-methoxy-1-propylindole-3-carbonitrile is CCCCNSNc1cccc(-c2c(C#N)c3ccc(OC)cc3n2CCC)c1.
What is the InChIKey of 2-[3-(butylaminosulfanylamino)phenyl]-6-methoxy-1-propylindole-3-carbonitrile?
The InChIKey is WEDXLGFDVACMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-4-6-12-25-29-26-18-9-7-8-17(14-18)23-21(16-24)20-11-10-19(28-3)15-22(20)27(23)13-5-2/h7-11,14-15,25-26H,4-6,12-13H2,1-3H3.
What are the key properties of 2-[3-(butylaminosulfanylamino)phenyl]-6-methoxy-1-propylindole-3-carbonitrile?
2-[3-(butylaminosulfanylamino)phenyl]-6-methoxy-1-propylindole-3-carbonitrile has a molecular weight of 408.57 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(butylaminosulfanylamino)phenyl]-6-methoxy-1-propylindole-3-carbonitrile is sourced from PubChem (CID 143184363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).