N-[1-[(3,3-difluorocyclobutyl)methyl]-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]methanesulfonamide

C22H22F2N4O3S — CID 155461223

IUPACN-[1-[(3,3-difluorocyclobutyl)methyl]-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]methanesulfonamide
SMILESCn1cc(-c2cc(NS(C)(=O)=O)c3ccn(CC4CC(F)(F)C4)c3c2)c2cc[nH]c(=O)c21
InChIInChI=1S/C22H22F2N4O3S/c1-27-12-17(15-3-5-25-21(29)20(15)27)14-7-18(26-32(2,30)31)16-4-6-28(19(16)8-14)11-13-9-22(23,24)10-13/h3-8,12-13,26H,9-11H2,1-2H3,(H,25,29)
InChIKeyALPVZNSMYCYFLG-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.91
Rot. Bonds5

About N-[1-[(3,3-difluorocyclobutyl)methyl]-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]methanesulfonamide

N-[1-[(3,3-difluorocyclobutyl)methyl]-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]methanesulfonamide (PubChem CID 155461223) has the molecular formula C22H22F2N4O3S and a molecular weight of 460.51 g/mol. Its IUPAC name is N-[1-[(3,3-difluorocyclobutyl)methyl]-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[(3,3-difluorocyclobutyl)methyl]-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]methanesulfonamide
PubChem CID155461223
Molecular FormulaC22H22F2N4O3S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC NameN-[1-[(3,3-difluorocyclobutyl)methyl]-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]methanesulfonamide
SMILESCn1cc(-c2cc(NS(C)(=O)=O)c3ccn(CC4CC(F)(F)C4)c3c2)c2cc[nH]c(=O)c21
InChIInChI=1S/C22H22F2N4O3S/c1-27-12-17(15-3-5-25-21(29)20(15)27)14-7-18(26-32(2,30)31)16-4-6-28(19(16)8-14)11-13-9-22(23,24)10-13/h3-8,12-13,26H,9-11H2,1-2H3,(H,25,29)
InChIKeyALPVZNSMYCYFLG-UHFFFAOYSA-N
XLogP3.91
TPSA88.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.91
H-Bond Donors ≤ 52
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-[(3,3-difluorocyclobutyl)methyl]-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[(3,3-difluorocyclobutyl)methyl]-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]methanesulfonamide (CID 155461223) is N-[1-[(3,3-difluorocyclobutyl)methyl]-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[(3,3-difluorocyclobutyl)methyl]-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[(3,3-difluorocyclobutyl)methyl]-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]methanesulfonamide is Cn1cc(-c2cc(NS(C)(=O)=O)c3ccn(CC4CC(F)(F)C4)c3c2)c2cc[nH]c(=O)c21.
What is the InChIKey of N-[1-[(3,3-difluorocyclobutyl)methyl]-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]methanesulfonamide?
The InChIKey is ALPVZNSMYCYFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3S/c1-27-12-17(15-3-5-25-21(29)20(15)27)14-7-18(26-32(2,30)31)16-4-6-28(19(16)8-14)11-13-9-22(23,24)10-13/h3-8,12-13,26H,9-11H2,1-2H3,(H,25,29).
What are the key properties of N-[1-[(3,3-difluorocyclobutyl)methyl]-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]methanesulfonamide?
N-[1-[(3,3-difluorocyclobutyl)methyl]-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]methanesulfonamide has a molecular weight of 460.51 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,3-difluorocyclobutyl)methyl]-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]methanesulfonamide is sourced from PubChem (CID 155461223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).