2-(5-ethoxy-1H-indazol-3-yl)-N-(3-imidazol-1-ylpropyl)-3H-benzimidazol-5-amine

C22H23N7O — CID 135820037

IUPAC2-(5-ethoxy-1H-indazol-3-yl)-N-(3-imidazol-1-ylpropyl)-3H-benzimidazol-5-amine
SMILESCCOc1ccc2[nH]nc(-c3nc4ccc(NCCCn5ccnc5)cc4[nH]3)c2c1
InChIInChI=1S/C22H23N7O/c1-2-30-16-5-7-18-17(13-16)21(28-27-18)22-25-19-6-4-15(12-20(19)26-22)24-8-3-10-29-11-9-23-14-29/h4-7,9,11-14,24H,2-3,8,10H2,1H3,(H,25,26)(H,27,28)
InChIKeyUULHZOBUUYUVBF-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.20
Rot. Bonds8

About 2-(5-ethoxy-1H-indazol-3-yl)-N-(3-imidazol-1-ylpropyl)-3H-benzimidazol-5-amine

2-(5-ethoxy-1H-indazol-3-yl)-N-(3-imidazol-1-ylpropyl)-3H-benzimidazol-5-amine (PubChem CID 135820037) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-(5-ethoxy-1H-indazol-3-yl)-N-(3-imidazol-1-ylpropyl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(5-ethoxy-1H-indazol-3-yl)-N-(3-imidazol-1-ylpropyl)-3H-benzimidazol-5-amine
PubChem CID135820037
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name2-(5-ethoxy-1H-indazol-3-yl)-N-(3-imidazol-1-ylpropyl)-3H-benzimidazol-5-amine
SMILESCCOc1ccc2[nH]nc(-c3nc4ccc(NCCCn5ccnc5)cc4[nH]3)c2c1
InChIInChI=1S/C22H23N7O/c1-2-30-16-5-7-18-17(13-16)21(28-27-18)22-25-19-6-4-15(12-20(19)26-22)24-8-3-10-29-11-9-23-14-29/h4-7,9,11-14,24H,2-3,8,10H2,1H3,(H,25,26)(H,27,28)
InChIKeyUULHZOBUUYUVBF-UHFFFAOYSA-N
XLogP4.20
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.20
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-(3-imidazol-1-ylpropyl)-2-(5-propan-2-yloxy-1H-indazol-3-yl)-3H-benzimidazol-5-amine
CID 135820421
2-(5-ethoxy-1H-indazol-3-yl)-5,6-dimethyl-1H-benzimidazole
CID 135900330
2-(5-methoxy-1H-indazol-3-yl)-N-(pyridin-2-ylmethyl)-3H-benzimidazol-5-amine
CID 135820215
3-(6-imidazol-1-yl-1H-benzimidazol-2-yl)-5-methoxy-1H-indazole
CID 135820320
2-(5-ethoxy-1H-indazol-3-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazole
CID 135820313
2-(1H-[1,3]dioxolo[4,5-f]indazol-3-yl)-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazol-5-amine
CID 135820553
2-(5-chloro-1H-indazol-3-yl)-N-(pyridin-4-ylmethyl)-3H-benzimidazol-5-amine
CID 135820219
2-(5-bromo-1H-indazol-3-yl)-N-(pyridin-4-ylmethyl)-3H-benzimidazol-5-amine
CID 135820181
6-ethoxy-2-pyridin-4-yl-1H-benzimidazole
CID 12855474
4-(3-imidazol-1-ylpropylamino)pyridine-2-carbonitrile
CID 62924993
2,4-diethoxy-N-(3-imidazol-1-ylpropyl)benzamide
CID 6464359
N-[(3-ethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155517

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethoxy-1H-indazol-3-yl)-N-(3-imidazol-1-ylpropyl)-3H-benzimidazol-5-amine?
The IUPAC name of 2-(5-ethoxy-1H-indazol-3-yl)-N-(3-imidazol-1-ylpropyl)-3H-benzimidazol-5-amine (CID 135820037) is 2-(5-ethoxy-1H-indazol-3-yl)-N-(3-imidazol-1-ylpropyl)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(5-ethoxy-1H-indazol-3-yl)-N-(3-imidazol-1-ylpropyl)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(5-ethoxy-1H-indazol-3-yl)-N-(3-imidazol-1-ylpropyl)-3H-benzimidazol-5-amine is CCOc1ccc2[nH]nc(-c3nc4ccc(NCCCn5ccnc5)cc4[nH]3)c2c1.
What is the InChIKey of 2-(5-ethoxy-1H-indazol-3-yl)-N-(3-imidazol-1-ylpropyl)-3H-benzimidazol-5-amine?
The InChIKey is UULHZOBUUYUVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-2-30-16-5-7-18-17(13-16)21(28-27-18)22-25-19-6-4-15(12-20(19)26-22)24-8-3-10-29-11-9-23-14-29/h4-7,9,11-14,24H,2-3,8,10H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-(5-ethoxy-1H-indazol-3-yl)-N-(3-imidazol-1-ylpropyl)-3H-benzimidazol-5-amine?
2-(5-ethoxy-1H-indazol-3-yl)-N-(3-imidazol-1-ylpropyl)-3H-benzimidazol-5-amine has a molecular weight of 401.47 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethoxy-1H-indazol-3-yl)-N-(3-imidazol-1-ylpropyl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 135820037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).