N-[4-[4-(oxolan-3-ylmethylsulfanyloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

C22H23N3O3S — CID 138572574

IUPACN-[4-[4-(oxolan-3-ylmethylsulfanyloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(-c2ccc(OSCC3CCOC3)cc2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C22H23N3O3S/c26-22(16-1-2-16)25-20-11-19(18-7-9-23-21(18)24-20)15-3-5-17(6-4-15)28-29-13-14-8-10-27-12-14/h3-7,9,11,14,16H,1-2,8,10,12-13H2,(H2,23,24,25,26)
InChIKeyOSJWDTGPHBZDLK-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.64
Rot. Bonds7

About N-[4-[4-(oxolan-3-ylmethylsulfanyloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-[4-(oxolan-3-ylmethylsulfanyloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 138572574) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[4-[4-(oxolan-3-ylmethylsulfanyloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-(oxolan-3-ylmethylsulfanyloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID138572574
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-[4-[4-(oxolan-3-ylmethylsulfanyloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(-c2ccc(OSCC3CCOC3)cc2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C22H23N3O3S/c26-22(16-1-2-16)25-20-11-19(18-7-9-23-21(18)24-20)15-3-5-17(6-4-15)28-29-13-14-8-10-27-12-14/h3-7,9,11,14,16H,1-2,8,10,12-13H2,(H2,23,24,25,26)
InChIKeyOSJWDTGPHBZDLK-UHFFFAOYSA-N
XLogP4.64
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[4-(oxolan-3-ylmethylsulfanyloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560864
N-[4-[4-(cyclohexylmethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138565848
N-[4-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138572669
N-[4-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138572264
N-[4-[4-[amino(propylsulfonyl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138561553
N-[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560689
N-[4-[4-[[1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560779
N-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138563380
N-[4-[4-[(6-cyano-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138572291
N-[4-[3-fluoro-4-(morpholin-4-ylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560994
N-[4-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560723
N-[4-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560771

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(oxolan-3-ylmethylsulfanyloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-(oxolan-3-ylmethylsulfanyloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 138572574) is N-[4-[4-(oxolan-3-ylmethylsulfanyloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-(oxolan-3-ylmethylsulfanyloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-(oxolan-3-ylmethylsulfanyloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is O=C(Nc1cc(-c2ccc(OSCC3CCOC3)cc2)c2cc[nH]c2n1)C1CC1.
What is the InChIKey of N-[4-[4-(oxolan-3-ylmethylsulfanyloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is OSJWDTGPHBZDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c26-22(16-1-2-16)25-20-11-19(18-7-9-23-21(18)24-20)15-3-5-17(6-4-15)28-29-13-14-8-10-27-12-14/h3-7,9,11,14,16H,1-2,8,10,12-13H2,(H2,23,24,25,26).
What are the key properties of N-[4-[4-(oxolan-3-ylmethylsulfanyloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[4-(oxolan-3-ylmethylsulfanyloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 409.51 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(oxolan-3-ylmethylsulfanyloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138572574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).