N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)indol-4-yl]methanesulfonamide

C23H23N3O3S — CID 122623633

IUPACN-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)indol-4-yl]methanesulfonamide
SMILESCc1cc(-c2cc(NS(C)(=O)=O)c3ccn(Cc4ccccc4)c3c2)cn(C)c1=O
InChIInChI=1S/C23H23N3O3S/c1-16-11-19(15-25(2)23(16)27)18-12-21(24-30(3,28)29)20-9-10-26(22(20)13-18)14-17-7-5-4-6-8-17/h4-13,15,24H,14H2,1-3H3
InChIKeyBYLPHHUERWNQGX-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.74
Rot. Bonds5

About N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)indol-4-yl]methanesulfonamide

N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)indol-4-yl]methanesulfonamide (PubChem CID 122623633) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)indol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)indol-4-yl]methanesulfonamide
PubChem CID122623633
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC NameN-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)indol-4-yl]methanesulfonamide
SMILESCc1cc(-c2cc(NS(C)(=O)=O)c3ccn(Cc4ccccc4)c3c2)cn(C)c1=O
InChIInChI=1S/C23H23N3O3S/c1-16-11-19(15-25(2)23(16)27)18-12-21(24-30(3,28)29)20-9-10-26(22(20)13-18)14-17-7-5-4-6-8-17/h4-13,15,24H,14H2,1-3H3
InChIKeyBYLPHHUERWNQGX-UHFFFAOYSA-N
XLogP3.74
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)indol-4-yl]methanesulfonamide?
The IUPAC name of N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)indol-4-yl]methanesulfonamide (CID 122623633) is N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)indol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)indol-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)indol-4-yl]methanesulfonamide is Cc1cc(-c2cc(NS(C)(=O)=O)c3ccn(Cc4ccccc4)c3c2)cn(C)c1=O.
What is the InChIKey of N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)indol-4-yl]methanesulfonamide?
The InChIKey is BYLPHHUERWNQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-16-11-19(15-25(2)23(16)27)18-12-21(24-30(3,28)29)20-9-10-26(22(20)13-18)14-17-7-5-4-6-8-17/h4-13,15,24H,14H2,1-3H3.
What are the key properties of N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)indol-4-yl]methanesulfonamide?
N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)indol-4-yl]methanesulfonamide has a molecular weight of 421.52 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)indol-4-yl]methanesulfonamide is sourced from PubChem (CID 122623633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).