2-(1H-[1,3]dioxolo[4,5-f]indazol-3-yl)-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazol-5-amine

C22H24N6O2 — CID 135820553

IUPAC2-(1H-[1,3]dioxolo[4,5-f]indazol-3-yl)-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazol-5-amine
SMILESc1cc2nc(-c3n[nH]c4cc5c(cc34)OCO5)[nH]c2cc1NCCCN1CCCC1
InChIInChI=1S/C22H24N6O2/c1-2-8-28(7-1)9-3-6-23-14-4-5-16-18(10-14)25-22(24-16)21-15-11-19-20(30-13-29-19)12-17(15)26-27-21/h4-5,10-12,23H,1-3,6-9,13H2,(H,24,25)(H,26,27)
InChIKeyWBKDVYLEEJIUIR-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.73
Rot. Bonds6

About 2-(1H-[1,3]dioxolo[4,5-f]indazol-3-yl)-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazol-5-amine

2-(1H-[1,3]dioxolo[4,5-f]indazol-3-yl)-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazol-5-amine (PubChem CID 135820553) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-(1H-[1,3]dioxolo[4,5-f]indazol-3-yl)-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(1H-[1,3]dioxolo[4,5-f]indazol-3-yl)-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazol-5-amine
PubChem CID135820553
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name2-(1H-[1,3]dioxolo[4,5-f]indazol-3-yl)-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazol-5-amine
SMILESc1cc2nc(-c3n[nH]c4cc5c(cc34)OCO5)[nH]c2cc1NCCCN1CCCC1
InChIInChI=1S/C22H24N6O2/c1-2-8-28(7-1)9-3-6-23-14-4-5-16-18(10-14)25-22(24-16)21-15-11-19-20(30-13-29-19)12-17(15)26-27-21/h4-5,10-12,23H,1-3,6-9,13H2,(H,24,25)(H,26,27)
InChIKeyWBKDVYLEEJIUIR-UHFFFAOYSA-N
XLogP3.73
TPSA91.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-morpholin-4-ylethyl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine
CID 135820230
2-(6-chloro-1H-indazol-3-yl)-6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazole
CID 135820300
2-(5-ethoxy-1H-indazol-3-yl)-N-(3-imidazol-1-ylpropyl)-3H-benzimidazol-5-amine
CID 135820037
N-(3-imidazol-1-ylpropyl)-2-(5-propan-2-yloxy-1H-indazol-3-yl)-3H-benzimidazol-5-amine
CID 135820421
N-(3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 61494334
2-(1H-indazol-3-yl)-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide
CID 135750617
2-(5-bromo-1H-indazol-3-yl)-N-(pyridin-4-ylmethyl)-3H-benzimidazol-5-amine
CID 135820181
2-(6-chloro-1H-indazol-3-yl)-N-(2-pyridin-2-ylethyl)-3H-benzimidazol-5-amine
CID 135819880
2-(6-fluoro-1H-indazol-3-yl)-N-(pyridin-2-ylmethyl)-3H-benzimidazol-5-amine
CID 135820020
2-(5-fluoro-1H-indazol-3-yl)-N-(2-pyridin-3-ylethyl)-3H-benzimidazol-5-amine
CID 135820349
2-(5-chloro-1H-indazol-3-yl)-N-(pyridin-4-ylmethyl)-3H-benzimidazol-5-amine
CID 135820219
2-(1H-indazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3H-benzimidazole-5-carboxamide
CID 135750628

Frequently Asked Questions

What is the IUPAC name of 2-(1H-[1,3]dioxolo[4,5-f]indazol-3-yl)-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazol-5-amine?
The IUPAC name of 2-(1H-[1,3]dioxolo[4,5-f]indazol-3-yl)-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazol-5-amine (CID 135820553) is 2-(1H-[1,3]dioxolo[4,5-f]indazol-3-yl)-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(1H-[1,3]dioxolo[4,5-f]indazol-3-yl)-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(1H-[1,3]dioxolo[4,5-f]indazol-3-yl)-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazol-5-amine is c1cc2nc(-c3n[nH]c4cc5c(cc34)OCO5)[nH]c2cc1NCCCN1CCCC1.
What is the InChIKey of 2-(1H-[1,3]dioxolo[4,5-f]indazol-3-yl)-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazol-5-amine?
The InChIKey is WBKDVYLEEJIUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-2-8-28(7-1)9-3-6-23-14-4-5-16-18(10-14)25-22(24-16)21-15-11-19-20(30-13-29-19)12-17(15)26-27-21/h4-5,10-12,23H,1-3,6-9,13H2,(H,24,25)(H,26,27).
What are the key properties of 2-(1H-[1,3]dioxolo[4,5-f]indazol-3-yl)-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazol-5-amine?
2-(1H-[1,3]dioxolo[4,5-f]indazol-3-yl)-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazol-5-amine has a molecular weight of 404.47 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-[1,3]dioxolo[4,5-f]indazol-3-yl)-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 135820553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).