N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide

C31H26N4O4S2 — CID 58790698

IUPACN-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide
SMILESCON(C)C(=O)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5cccs5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C31H26N4O4S2/c1-34(39-3)31(36)22-13-11-20(12-14-22)25-19-32-30-29(28(25)21-8-5-4-6-9-21)24-18-23(15-16-26(24)33-30)35(2)41(37,38)27-10-7-17-40-27/h4-19H,1-3H3,(H,32,33)
InChIKeyWCDHTOOANAHRDR-UHFFFAOYSA-N
MW582.71 g/mol
LogP6.57
Rot. Bonds7

About N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide

N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide (PubChem CID 58790698) has the molecular formula C31H26N4O4S2 and a molecular weight of 582.71 g/mol. Its IUPAC name is N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide.

Molecular Properties

Compound NameN-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide
PubChem CID58790698
Molecular FormulaC31H26N4O4S2
Molecular Weight582.71 g/mol
Exact Mass582.14
IUPAC NameN-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide
SMILESCON(C)C(=O)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5cccs5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C31H26N4O4S2/c1-34(39-3)31(36)22-13-11-20(12-14-22)25-19-32-30-29(28(25)21-8-5-4-6-9-21)24-18-23(15-16-26(24)33-30)35(2)41(37,38)27-10-7-17-40-27/h4-19H,1-3H3,(H,32,33)
InChIKeyWCDHTOOANAHRDR-UHFFFAOYSA-N
XLogP6.57
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide 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

Type II inhibitor, 8
CID 53348080
2-[3-(methanesulfonamido)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]acetamide
CID 11539162
N-[3-[4-oxo-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide
CID 56660107
Type II inhibitor, 10
CID 53348082
2-[[4-[2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-carbonyl]amino]ethanesulfonic acid
CID 168198783
N-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]thiophen-2-yl]sulfonylbenzamide
CID 44300838
US11839613, Example 294
CID 135382665
5-(3-ethylsulfonylphenyl)-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide
CID 25017533
N-[4-(4-fluorophenyl)-3-[4-(morpholine-4-carbonyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide
CID 11999404
N-[4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide
CID 11999405
N-[4-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide
CID 11999519
methyl 4-[4-(2-fluorophenyl)-6-(thiophen-2-ylsulfonylamino)-9H-pyrido[2,3-b]indol-3-yl]benzoate
CID 11999520

Frequently Asked Questions

What is the IUPAC name of N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
The IUPAC name of N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide (CID 58790698) is N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide.
What is the SMILES notation for N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
The canonical SMILES for N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide is CON(C)C(=O)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5cccs5)cc4c3c2-c2ccccc2)cc1.
What is the InChIKey of N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
The InChIKey is WCDHTOOANAHRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O4S2/c1-34(39-3)31(36)22-13-11-20(12-14-22)25-19-32-30-29(28(25)21-8-5-4-6-9-21)24-18-23(15-16-26(24)33-30)35(2)41(37,38)27-10-7-17-40-27/h4-19H,1-3H3,(H,32,33).
What are the key properties of N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide has a molecular weight of 582.71 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide is sourced from PubChem (CID 58790698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).