N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]-1-cyclobutylmethanesulfonamide

C27H25N5O3S — CID 59430651

IUPACN-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]-1-cyclobutylmethanesulfonamide
SMILESN#Cc1c(-c2ccc(NS(=O)(=O)CC3CCC3)cc2)n(C2CC2)c2cc(Oc3ncccn3)ccc12
InChIInChI=1S/C27H25N5O3S/c28-16-24-23-12-11-22(35-27-29-13-2-14-30-27)15-25(23)32(21-9-10-21)26(24)19-5-7-20(8-6-19)31-36(33,34)17-18-3-1-4-18/h2,5-8,11-15,18,21,31H,1,3-4,9-10,17H2
InChIKeyNVADQOQEXBKNHL-UHFFFAOYSA-N
MW499.60 g/mol
LogP5.64
Rot. Bonds8

About N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]-1-cyclobutylmethanesulfonamide

N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]-1-cyclobutylmethanesulfonamide (PubChem CID 59430651) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]-1-cyclobutylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]-1-cyclobutylmethanesulfonamide
PubChem CID59430651
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC NameN-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]-1-cyclobutylmethanesulfonamide
SMILESN#Cc1c(-c2ccc(NS(=O)(=O)CC3CCC3)cc2)n(C2CC2)c2cc(Oc3ncccn3)ccc12
InChIInChI=1S/C27H25N5O3S/c28-16-24-23-12-11-22(35-27-29-13-2-14-30-27)15-25(23)32(21-9-10-21)26(24)19-5-7-20(8-6-19)31-36(33,34)17-18-3-1-4-18/h2,5-8,11-15,18,21,31H,1,3-4,9-10,17H2
InChIKeyNVADQOQEXBKNHL-UHFFFAOYSA-N
XLogP5.64
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]methanesulfonamide
CID 58694386
N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]cyclopropanesulfonamide
CID 25051841
[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate
CID 59606414
1-cyclobutyl-6-(oxan-4-yloxy)-2-(4-pyrimidin-2-yloxyphenyl)indole-3-carbonitrile
CID 59426242
N-[4-[3-cyano-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]propane-1-sulfonamide
CID 59426319
N-[4-(3-cyano-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]-2-methylbutane-1-sulfonamide
CID 143511421
N-[4-[3-cyano-6-[(3-cyano-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-3-hydroxyphenyl]propane-1-sulfonamide
CID 59426031
N-[4-[3-cyano-6-[(3-cyano-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-2-methylphenyl]propane-1-sulfonamide
CID 59425805
1-cyclobutyl-2-[4-(methylamino)phenyl]-6-(2-pyrimidin-2-ylsulfanylethoxy)indole-3-carbonitrile
CID 143509280
[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamic acid
CID 59426144
N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide
CID 89004946
methyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate
CID 59425022

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]-1-cyclobutylmethanesulfonamide?
The IUPAC name of N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]-1-cyclobutylmethanesulfonamide (CID 59430651) is N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]-1-cyclobutylmethanesulfonamide.
What is the SMILES notation for N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]-1-cyclobutylmethanesulfonamide?
The canonical SMILES for N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]-1-cyclobutylmethanesulfonamide is N#Cc1c(-c2ccc(NS(=O)(=O)CC3CCC3)cc2)n(C2CC2)c2cc(Oc3ncccn3)ccc12.
What is the InChIKey of N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]-1-cyclobutylmethanesulfonamide?
The InChIKey is NVADQOQEXBKNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c28-16-24-23-12-11-22(35-27-29-13-2-14-30-27)15-25(23)32(21-9-10-21)26(24)19-5-7-20(8-6-19)31-36(33,34)17-18-3-1-4-18/h2,5-8,11-15,18,21,31H,1,3-4,9-10,17H2.
What are the key properties of N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]-1-cyclobutylmethanesulfonamide?
N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]-1-cyclobutylmethanesulfonamide has a molecular weight of 499.60 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]-1-cyclobutylmethanesulfonamide is sourced from PubChem (CID 59430651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).