N-[[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methyl]-N-methylmethanesulfonamide

C21H23N3O3S — CID 58693961

IUPACN-[[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methyl]-N-methylmethanesulfonamide
SMILESCCn1c(-c2cccc(CN(C)S(C)(=O)=O)c2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C21H23N3O3S/c1-5-24-20-12-17(27-3)9-10-18(20)19(13-22)21(24)16-8-6-7-15(11-16)14-23(2)28(4,25)26/h6-12H,5,14H2,1-4H3
InChIKeyJYWXKQAQYBVOCA-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.60
Rot. Bonds6

About N-[[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methyl]-N-methylmethanesulfonamide

N-[[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methyl]-N-methylmethanesulfonamide (PubChem CID 58693961) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methyl]-N-methylmethanesulfonamide
PubChem CID58693961
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methyl]-N-methylmethanesulfonamide
SMILESCCn1c(-c2cccc(CN(C)S(C)(=O)=O)c2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C21H23N3O3S/c1-5-24-20-12-17(27-3)9-10-18(20)19(13-22)21(24)16-8-6-7-15(11-16)14-23(2)28(4,25)26/h6-12H,5,14H2,1-4H3
InChIKeyJYWXKQAQYBVOCA-UHFFFAOYSA-N
XLogP3.60
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methyl]-N-methylmethanesulfonamide (CID 58693961) is N-[[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methyl]-N-methylmethanesulfonamide is CCn1c(-c2cccc(CN(C)S(C)(=O)=O)c2)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of N-[[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methyl]-N-methylmethanesulfonamide?
The InChIKey is JYWXKQAQYBVOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-5-24-20-12-17(27-3)9-10-18(20)19(13-22)21(24)16-8-6-7-15(11-16)14-23(2)28(4,25)26/h6-12H,5,14H2,1-4H3.
What are the key properties of N-[[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methyl]-N-methylmethanesulfonamide?
N-[[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methyl]-N-methylmethanesulfonamide has a molecular weight of 397.50 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58693961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).