N-[3-(4-cyanophenyl)-1-(1-methoxypropan-2-yl)indol-6-yl]methanesulfonamide

C20H21N3O3S — CID 67101206

IUPACN-[3-(4-cyanophenyl)-1-(1-methoxypropan-2-yl)indol-6-yl]methanesulfonamide
SMILESCOCC(C)n1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21
InChIInChI=1S/C20H21N3O3S/c1-14(13-26-2)23-12-19(16-6-4-15(11-21)5-7-16)18-9-8-17(10-20(18)23)22-27(3,24)25/h4-10,12,14,22H,13H2,1-3H3
InChIKeySPCIJKVKEHLFMG-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.76
Rot. Bonds6

About N-[3-(4-cyanophenyl)-1-(1-methoxypropan-2-yl)indol-6-yl]methanesulfonamide

N-[3-(4-cyanophenyl)-1-(1-methoxypropan-2-yl)indol-6-yl]methanesulfonamide (PubChem CID 67101206) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[3-(4-cyanophenyl)-1-(1-methoxypropan-2-yl)indol-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-cyanophenyl)-1-(1-methoxypropan-2-yl)indol-6-yl]methanesulfonamide
PubChem CID67101206
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-[3-(4-cyanophenyl)-1-(1-methoxypropan-2-yl)indol-6-yl]methanesulfonamide
SMILESCOCC(C)n1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21
InChIInChI=1S/C20H21N3O3S/c1-14(13-26-2)23-12-19(16-6-4-15(11-21)5-7-16)18-9-8-17(10-20(18)23)22-27(3,24)25/h4-10,12,14,22H,13H2,1-3H3
InChIKeySPCIJKVKEHLFMG-UHFFFAOYSA-N
XLogP3.76
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyanophenyl)-1-(1-methoxypropan-2-yl)indol-6-yl]methanesulfonamide?
The IUPAC name of N-[3-(4-cyanophenyl)-1-(1-methoxypropan-2-yl)indol-6-yl]methanesulfonamide (CID 67101206) is N-[3-(4-cyanophenyl)-1-(1-methoxypropan-2-yl)indol-6-yl]methanesulfonamide.
What is the SMILES notation for N-[3-(4-cyanophenyl)-1-(1-methoxypropan-2-yl)indol-6-yl]methanesulfonamide?
The canonical SMILES for N-[3-(4-cyanophenyl)-1-(1-methoxypropan-2-yl)indol-6-yl]methanesulfonamide is COCC(C)n1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21.
What is the InChIKey of N-[3-(4-cyanophenyl)-1-(1-methoxypropan-2-yl)indol-6-yl]methanesulfonamide?
The InChIKey is SPCIJKVKEHLFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-14(13-26-2)23-12-19(16-6-4-15(11-21)5-7-16)18-9-8-17(10-20(18)23)22-27(3,24)25/h4-10,12,14,22H,13H2,1-3H3.
What are the key properties of N-[3-(4-cyanophenyl)-1-(1-methoxypropan-2-yl)indol-6-yl]methanesulfonamide?
N-[3-(4-cyanophenyl)-1-(1-methoxypropan-2-yl)indol-6-yl]methanesulfonamide has a molecular weight of 383.47 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyanophenyl)-1-(1-methoxypropan-2-yl)indol-6-yl]methanesulfonamide is sourced from PubChem (CID 67101206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).