2-(6-chloro-1H-indazol-3-yl)-6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazole

C21H22ClN5O — CID 135820300

IUPAC2-(6-chloro-1H-indazol-3-yl)-6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazole
SMILESClc1ccc2c(-c3nc4ccc(OCCCN5CCCC5)cc4[nH]3)n[nH]c2c1
InChIInChI=1S/C21H22ClN5O/c22-14-4-6-16-18(12-14)25-26-20(16)21-23-17-7-5-15(13-19(17)24-21)28-11-3-10-27-8-1-2-9-27/h4-7,12-13H,1-3,8-11H2,(H,23,24)(H,25,26)
InChIKeyKMRRBGJSSDPPHN-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.62
Rot. Bonds6

About 2-(6-chloro-1H-indazol-3-yl)-6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazole

2-(6-chloro-1H-indazol-3-yl)-6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazole (PubChem CID 135820300) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-(6-chloro-1H-indazol-3-yl)-6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazole.

Molecular Properties

Compound Name2-(6-chloro-1H-indazol-3-yl)-6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazole
PubChem CID135820300
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name2-(6-chloro-1H-indazol-3-yl)-6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazole
SMILESClc1ccc2c(-c3nc4ccc(OCCCN5CCCC5)cc4[nH]3)n[nH]c2c1
InChIInChI=1S/C21H22ClN5O/c22-14-4-6-16-18(12-14)25-26-20(16)21-23-17-7-5-15(13-19(17)24-21)28-11-3-10-27-8-1-2-9-27/h4-7,12-13H,1-3,8-11H2,(H,23,24)(H,25,26)
InChIKeyKMRRBGJSSDPPHN-UHFFFAOYSA-N
XLogP4.62
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-1H-indazol-3-yl)-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 135820212
2-(1H-[1,3]dioxolo[4,5-f]indazol-3-yl)-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazol-5-amine
CID 135820553
1-[4-[2-(6-chloro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone
CID 135819874
2-(6-chloro-1H-indazol-3-yl)-3H-imidazo[4,5-c]pyridine
CID 135820027
6-chloro-2-[4-[2-[4-(6-chloro-1H-benzimidazol-2-yl)phenoxy]ethoxy]phenyl]-1H-benzimidazole
CID 25255675
6-methyl-2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]-1H-benzimidazole
CID 158164125
2-(6-chloro-1H-indazol-3-yl)-N-(2-pyridin-2-ylethyl)-3H-benzimidazol-5-amine
CID 135819880
2-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-benzimidazole-5-carboxamide
CID 11538128
ethane;3-[6-(2-piperidin-1-ylethoxy)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 142059903
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591
7-chloro-4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]quinoline
CID 58513838

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1H-indazol-3-yl)-6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazole?
The IUPAC name of 2-(6-chloro-1H-indazol-3-yl)-6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazole (CID 135820300) is 2-(6-chloro-1H-indazol-3-yl)-6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazole.
What is the SMILES notation for 2-(6-chloro-1H-indazol-3-yl)-6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazole?
The canonical SMILES for 2-(6-chloro-1H-indazol-3-yl)-6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazole is Clc1ccc2c(-c3nc4ccc(OCCCN5CCCC5)cc4[nH]3)n[nH]c2c1.
What is the InChIKey of 2-(6-chloro-1H-indazol-3-yl)-6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazole?
The InChIKey is KMRRBGJSSDPPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c22-14-4-6-16-18(12-14)25-26-20(16)21-23-17-7-5-15(13-19(17)24-21)28-11-3-10-27-8-1-2-9-27/h4-7,12-13H,1-3,8-11H2,(H,23,24)(H,25,26).
What are the key properties of 2-(6-chloro-1H-indazol-3-yl)-6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazole?
2-(6-chloro-1H-indazol-3-yl)-6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazole has a molecular weight of 395.89 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1H-indazol-3-yl)-6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazole is sourced from PubChem (CID 135820300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).