1-[3-[5-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea

C34H29N5O4S — CID 45268678

IUPAC1-[3-[5-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea
SMILESCN(C)S(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5Oc5ccccc5)c4)c3c2)c1
InChIInChI=1S/C34H29N5O4S/c1-39(2)44(41,42)28-15-9-10-23(19-28)25-20-29-30(22-36-33(29)35-21-25)24-11-8-12-26(18-24)37-34(40)38-31-16-6-7-17-32(31)43-27-13-4-3-5-14-27/h3-22H,1-2H3,(H,35,36)(H2,37,38,40)
InChIKeyXFYNIJCPJLZBEL-UHFFFAOYSA-N
MW603.70 g/mol
LogP7.58
Rot. Bonds8

About 1-[3-[5-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea

1-[3-[5-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea (PubChem CID 45268678) has the molecular formula C34H29N5O4S and a molecular weight of 603.70 g/mol. Its IUPAC name is 1-[3-[5-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-[5-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea
PubChem CID45268678
Molecular FormulaC34H29N5O4S
Molecular Weight603.70 g/mol
Exact Mass603.19
IUPAC Name1-[3-[5-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea
SMILESCN(C)S(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5Oc5ccccc5)c4)c3c2)c1
InChIInChI=1S/C34H29N5O4S/c1-39(2)44(41,42)28-15-9-10-23(19-28)25-20-29-30(22-36-33(29)35-21-25)24-11-8-12-26(18-24)37-34(40)38-31-16-6-7-17-32(31)43-27-13-4-3-5-14-27/h3-22H,1-2H3,(H,35,36)(H2,37,38,40)
InChIKeyXFYNIJCPJLZBEL-UHFFFAOYSA-N
XLogP7.58
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.70
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[3-[5-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea?
The IUPAC name of 1-[3-[5-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea (CID 45268678) is 1-[3-[5-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea.
What is the SMILES notation for 1-[3-[5-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea?
The canonical SMILES for 1-[3-[5-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea is CN(C)S(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5Oc5ccccc5)c4)c3c2)c1.
What is the InChIKey of 1-[3-[5-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea?
The InChIKey is XFYNIJCPJLZBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N5O4S/c1-39(2)44(41,42)28-15-9-10-23(19-28)25-20-29-30(22-36-33(29)35-21-25)24-11-8-12-26(18-24)37-34(40)38-31-16-6-7-17-32(31)43-27-13-4-3-5-14-27/h3-22H,1-2H3,(H,35,36)(H2,37,38,40).
What are the key properties of 1-[3-[5-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea?
1-[3-[5-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea has a molecular weight of 603.70 g/mol, XLogP of 7.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea is sourced from PubChem (CID 45268678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).