methyl 3-[6-chloro-2-(1H-indazol-6-yl)-5-(methylcarbamoyl)benzimidazol-1-yl]propanoate

C20H18ClN5O3 — CID 156771526

IUPACmethyl 3-[6-chloro-2-(1H-indazol-6-yl)-5-(methylcarbamoyl)benzimidazol-1-yl]propanoate
SMILESCNC(=O)c1cc2nc(-c3ccc4cn[nH]c4c3)n(CCC(=O)OC)c2cc1Cl
InChIInChI=1S/C20H18ClN5O3/c1-22-20(28)13-8-16-17(9-14(13)21)26(6-5-18(27)29-2)19(24-16)11-3-4-12-10-23-25-15(12)7-11/h3-4,7-10H,5-6H2,1-2H3,(H,22,28)(H,23,25)
InChIKeyPFPUYCXGSYHXFG-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.16
Rot. Bonds5

About methyl 3-[6-chloro-2-(1H-indazol-6-yl)-5-(methylcarbamoyl)benzimidazol-1-yl]propanoate

methyl 3-[6-chloro-2-(1H-indazol-6-yl)-5-(methylcarbamoyl)benzimidazol-1-yl]propanoate (PubChem CID 156771526) has the molecular formula C20H18ClN5O3 and a molecular weight of 411.85 g/mol. Its IUPAC name is methyl 3-[6-chloro-2-(1H-indazol-6-yl)-5-(methylcarbamoyl)benzimidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-chloro-2-(1H-indazol-6-yl)-5-(methylcarbamoyl)benzimidazol-1-yl]propanoate
PubChem CID156771526
Molecular FormulaC20H18ClN5O3
Molecular Weight411.85 g/mol
Exact Mass411.11
IUPAC Namemethyl 3-[6-chloro-2-(1H-indazol-6-yl)-5-(methylcarbamoyl)benzimidazol-1-yl]propanoate
SMILESCNC(=O)c1cc2nc(-c3ccc4cn[nH]c4c3)n(CCC(=O)OC)c2cc1Cl
InChIInChI=1S/C20H18ClN5O3/c1-22-20(28)13-8-16-17(9-14(13)21)26(6-5-18(27)29-2)19(24-16)11-3-4-12-10-23-25-15(12)7-11/h3-4,7-10H,5-6H2,1-2H3,(H,22,28)(H,23,25)
InChIKeyPFPUYCXGSYHXFG-UHFFFAOYSA-N
XLogP3.16
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[6-chloro-2-(1H-indazol-6-yl)-5-(methylcarbamoyl)benzimidazol-1-yl]propanoate 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 methyl 3-[6-chloro-2-(1H-indazol-6-yl)-5-(methylcarbamoyl)benzimidazol-1-yl]propanoate?
The IUPAC name of methyl 3-[6-chloro-2-(1H-indazol-6-yl)-5-(methylcarbamoyl)benzimidazol-1-yl]propanoate (CID 156771526) is methyl 3-[6-chloro-2-(1H-indazol-6-yl)-5-(methylcarbamoyl)benzimidazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[6-chloro-2-(1H-indazol-6-yl)-5-(methylcarbamoyl)benzimidazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[6-chloro-2-(1H-indazol-6-yl)-5-(methylcarbamoyl)benzimidazol-1-yl]propanoate is CNC(=O)c1cc2nc(-c3ccc4cn[nH]c4c3)n(CCC(=O)OC)c2cc1Cl.
What is the InChIKey of methyl 3-[6-chloro-2-(1H-indazol-6-yl)-5-(methylcarbamoyl)benzimidazol-1-yl]propanoate?
The InChIKey is PFPUYCXGSYHXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3/c1-22-20(28)13-8-16-17(9-14(13)21)26(6-5-18(27)29-2)19(24-16)11-3-4-12-10-23-25-15(12)7-11/h3-4,7-10H,5-6H2,1-2H3,(H,22,28)(H,23,25).
What are the key properties of methyl 3-[6-chloro-2-(1H-indazol-6-yl)-5-(methylcarbamoyl)benzimidazol-1-yl]propanoate?
methyl 3-[6-chloro-2-(1H-indazol-6-yl)-5-(methylcarbamoyl)benzimidazol-1-yl]propanoate has a molecular weight of 411.85 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-chloro-2-(1H-indazol-6-yl)-5-(methylcarbamoyl)benzimidazol-1-yl]propanoate is sourced from PubChem (CID 156771526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).