1-ethyl-6-methoxy-2-(4-methylsulfinylphenyl)indole-3-carbonitrile

C19H18N2O2S — CID 71681409

IUPAC1-ethyl-6-methoxy-2-(4-methylsulfinylphenyl)indole-3-carbonitrile
SMILESCCn1c(-c2ccc(S(C)=O)cc2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C19H18N2O2S/c1-4-21-18-11-14(23-2)7-10-16(18)17(12-20)19(21)13-5-8-15(9-6-13)24(3)22/h5-11H,4H2,1-3H3
InChIKeyMKCCAOMGCOAWDY-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.95
Rot. Bonds4

About 1-ethyl-6-methoxy-2-(4-methylsulfinylphenyl)indole-3-carbonitrile

1-ethyl-6-methoxy-2-(4-methylsulfinylphenyl)indole-3-carbonitrile (PubChem CID 71681409) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-ethyl-6-methoxy-2-(4-methylsulfinylphenyl)indole-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-6-methoxy-2-(4-methylsulfinylphenyl)indole-3-carbonitrile
PubChem CID71681409
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name1-ethyl-6-methoxy-2-(4-methylsulfinylphenyl)indole-3-carbonitrile
SMILESCCn1c(-c2ccc(S(C)=O)cc2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C19H18N2O2S/c1-4-21-18-11-14(23-2)7-10-16(18)17(12-20)19(21)13-5-8-15(9-6-13)24(3)22/h5-11H,4H2,1-3H3
InChIKeyMKCCAOMGCOAWDY-UHFFFAOYSA-N
XLogP3.95
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-methoxy-2-(4-methylsulfinylphenyl)indole-3-carbonitrile?
The IUPAC name of 1-ethyl-6-methoxy-2-(4-methylsulfinylphenyl)indole-3-carbonitrile (CID 71681409) is 1-ethyl-6-methoxy-2-(4-methylsulfinylphenyl)indole-3-carbonitrile.
What is the SMILES notation for 1-ethyl-6-methoxy-2-(4-methylsulfinylphenyl)indole-3-carbonitrile?
The canonical SMILES for 1-ethyl-6-methoxy-2-(4-methylsulfinylphenyl)indole-3-carbonitrile is CCn1c(-c2ccc(S(C)=O)cc2)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of 1-ethyl-6-methoxy-2-(4-methylsulfinylphenyl)indole-3-carbonitrile?
The InChIKey is MKCCAOMGCOAWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-4-21-18-11-14(23-2)7-10-16(18)17(12-20)19(21)13-5-8-15(9-6-13)24(3)22/h5-11H,4H2,1-3H3.
What are the key properties of 1-ethyl-6-methoxy-2-(4-methylsulfinylphenyl)indole-3-carbonitrile?
1-ethyl-6-methoxy-2-(4-methylsulfinylphenyl)indole-3-carbonitrile has a molecular weight of 338.43 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-methoxy-2-(4-methylsulfinylphenyl)indole-3-carbonitrile is sourced from PubChem (CID 71681409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).