N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide

C29H30N4O3S — CID 86300117

IUPACN-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide
SMILESCCC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(S(=O)(=O)N(C)C(C)(C)C)c4)c3c2)c1
InChIInChI=1S/C29H30N4O3S/c1-6-7-14-27(34)32-23-12-8-10-20(15-23)22-17-25-26(19-31-28(25)30-18-22)21-11-9-13-24(16-21)37(35,36)33(5)29(2,3)4/h8-13,15-19H,6H2,1-5H3,(H,30,31)(H,32,34)
InChIKeyOVTPHNAWDBWUFE-UHFFFAOYSA-N
MW514.65 g/mol
LogP5.67
Rot. Bonds5

About N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide

N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide (PubChem CID 86300117) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide.

Molecular Properties

Compound NameN-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide
PubChem CID86300117
Molecular FormulaC29H30N4O3S
Molecular Weight514.65 g/mol
Exact Mass514.20
IUPAC NameN-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide
SMILESCCC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(S(=O)(=O)N(C)C(C)(C)C)c4)c3c2)c1
InChIInChI=1S/C29H30N4O3S/c1-6-7-14-27(34)32-23-12-8-10-20(15-23)22-17-25-26(19-31-28(25)30-18-22)21-11-9-13-24(16-21)37(35,36)33(5)29(2,3)4/h8-13,15-19H,6H2,1-5H3,(H,30,31)(H,32,34)
InChIKeyOVTPHNAWDBWUFE-UHFFFAOYSA-N
XLogP5.67
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide 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 N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide?
The IUPAC name of N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide (CID 86300117) is N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide.
What is the SMILES notation for N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide?
The canonical SMILES for N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide is CCC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(S(=O)(=O)N(C)C(C)(C)C)c4)c3c2)c1.
What is the InChIKey of N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide?
The InChIKey is OVTPHNAWDBWUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-6-7-14-27(34)32-23-12-8-10-20(15-23)22-17-25-26(19-31-28(25)30-18-22)21-11-9-13-24(16-21)37(35,36)33(5)29(2,3)4/h8-13,15-19H,6H2,1-5H3,(H,30,31)(H,32,34).
What are the key properties of N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide?
N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide has a molecular weight of 514.65 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide is sourced from PubChem (CID 86300117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).