1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfonylphenyl)indole-3-carbonitrile

C38H36N4O4S2 — CID 157384755

IUPAC1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfonylphenyl)indole-3-carbonitrile
SMILESCCn1c(-c2ccc(S(C)(=O)=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(SC)cc2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C19H18N2O3S.C19H18N2OS/c1-4-21-18-11-14(24-2)7-10-16(18)17(12-20)19(21)13-5-8-15(9-6-13)25(3,22)23;1-4-21-18-11-14(22-2)7-10-16(18)17(12-20)19(21)13-5-8-15(23-3)9-6-13/h5-11H,4H2,1-3H3;5-11H,4H2,1-3H3
InChIKeyBLHLDUNMTUFGOW-UHFFFAOYSA-N
MW676.86 g/mol
LogP8.54
Rot. Bonds8

About 1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfonylphenyl)indole-3-carbonitrile

1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfonylphenyl)indole-3-carbonitrile (PubChem CID 157384755) has the molecular formula C38H36N4O4S2 and a molecular weight of 676.86 g/mol. Its IUPAC name is 1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfonylphenyl)indole-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfonylphenyl)indole-3-carbonitrile
PubChem CID157384755
Molecular FormulaC38H36N4O4S2
Molecular Weight676.86 g/mol
Exact Mass676.22
IUPAC Name1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfonylphenyl)indole-3-carbonitrile
SMILESCCn1c(-c2ccc(S(C)(=O)=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(SC)cc2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C19H18N2O3S.C19H18N2OS/c1-4-21-18-11-14(24-2)7-10-16(18)17(12-20)19(21)13-5-8-15(9-6-13)25(3,22)23;1-4-21-18-11-14(22-2)7-10-16(18)17(12-20)19(21)13-5-8-15(23-3)9-6-13/h5-11H,4H2,1-3H3;5-11H,4H2,1-3H3
InChIKeyBLHLDUNMTUFGOW-UHFFFAOYSA-N
XLogP8.54
TPSA110.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.86
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-2-sulfonamide
CID 11625428
N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]ethanesulfonamide
CID 11682432
N-[(6-methoxy-1-methylindol-2-yl)methylidene]-4-methylbenzenesulfonamide
CID 42628290
6-Methoxy-3-[6-[6-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-4-(trifluoromethyl)-2-pyridinyl]-1-(4-methylphenyl)sulfonylindole
CID 9918447
2-[4-(1,1-dioxo-1lambda6-isothiazolidin-2-yl)phenyl]-1-ethyl-6-methoxy-1H-indole-3-carbonitrile
CID 11589308
1-Ethyl-6-methoxy-2-(4-methylsulfonylphenyl)indole-3-carbonitrile
CID 59425986
1-Ethyl-6-methoxy-2-(4-methylsulfinylphenyl)indole-3-carbonitrile
CID 71681409
4-[3-Cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]benzenesulfonamide
CID 71682059
2,6-Bis[6-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 44362520
2-Methoxy-9-(4-methylphenyl)sulfonylcarbazole
CID 73352289
2-[4-(1,1-Dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-6-(trifluoromethoxy)indole-3-carbonitrile
CID 25052329
2-[4-(1,1-Dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-methoxyethyl)-6-(trifluoromethoxy)indole-3-carbonitrile
CID 25052330

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfonylphenyl)indole-3-carbonitrile?
The IUPAC name of 1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfonylphenyl)indole-3-carbonitrile (CID 157384755) is 1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfonylphenyl)indole-3-carbonitrile.
What is the SMILES notation for 1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfonylphenyl)indole-3-carbonitrile?
The canonical SMILES for 1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfonylphenyl)indole-3-carbonitrile is CCn1c(-c2ccc(S(C)(=O)=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(SC)cc2)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of 1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfonylphenyl)indole-3-carbonitrile?
The InChIKey is BLHLDUNMTUFGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S.C19H18N2OS/c1-4-21-18-11-14(24-2)7-10-16(18)17(12-20)19(21)13-5-8-15(9-6-13)25(3,22)23;1-4-21-18-11-14(22-2)7-10-16(18)17(12-20)19(21)13-5-8-15(23-3)9-6-13/h5-11H,4H2,1-3H3;5-11H,4H2,1-3H3.
What are the key properties of 1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfonylphenyl)indole-3-carbonitrile?
1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfonylphenyl)indole-3-carbonitrile has a molecular weight of 676.86 g/mol, XLogP of 8.54, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfonylphenyl)indole-3-carbonitrile is sourced from PubChem (CID 157384755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).