(6-chloro-3-pyridinyl)methanamine;1-[2-(1H-indazol-3-yl)-3H-benzimidazol-5-yl]ethanone

C22H19ClN6O — CID 142236614

IUPAC(6-chloro-3-pyridinyl)methanamine;1-[2-(1H-indazol-3-yl)-3H-benzimidazol-5-yl]ethanone
SMILESCC(=O)c1ccc2nc(-c3n[nH]c4ccccc34)[nH]c2c1.NCc1ccc(Cl)nc1
InChIInChI=1S/C16H12N4O.C6H7ClN2/c1-9(21)10-6-7-13-14(8-10)18-16(17-13)15-11-4-2-3-5-12(11)19-20-15;7-6-2-1-5(3-8)4-9-6/h2-8H,1H3,(H,17,18)(H,19,20);1-2,4H,3,8H2
InChIKeyJWFMOAYXCICLFO-UHFFFAOYSA-N
MW418.89 g/mol
LogP4.50
Rot. Bonds3

About (6-chloro-3-pyridinyl)methanamine;1-[2-(1H-indazol-3-yl)-3H-benzimidazol-5-yl]ethanone

(6-chloro-3-pyridinyl)methanamine;1-[2-(1H-indazol-3-yl)-3H-benzimidazol-5-yl]ethanone (PubChem CID 142236614) has the molecular formula C22H19ClN6O and a molecular weight of 418.89 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methanamine;1-[2-(1H-indazol-3-yl)-3H-benzimidazol-5-yl]ethanone.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methanamine;1-[2-(1H-indazol-3-yl)-3H-benzimidazol-5-yl]ethanone
PubChem CID142236614
Molecular FormulaC22H19ClN6O
Molecular Weight418.89 g/mol
Exact Mass418.13
IUPAC Name(6-chloro-3-pyridinyl)methanamine;1-[2-(1H-indazol-3-yl)-3H-benzimidazol-5-yl]ethanone
SMILESCC(=O)c1ccc2nc(-c3n[nH]c4ccccc34)[nH]c2c1.NCc1ccc(Cl)nc1
InChIInChI=1S/C16H12N4O.C6H7ClN2/c1-9(21)10-6-7-13-14(8-10)18-16(17-13)15-11-4-2-3-5-12(11)19-20-15;7-6-2-1-5(3-8)4-9-6/h2-8H,1H3,(H,17,18)(H,19,20);1-2,4H,3,8H2
InChIKeyJWFMOAYXCICLFO-UHFFFAOYSA-N
XLogP4.50
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.89
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methanamine;1-[2-(1H-indazol-3-yl)-3H-benzimidazol-5-yl]ethanone?
The IUPAC name of (6-chloro-3-pyridinyl)methanamine;1-[2-(1H-indazol-3-yl)-3H-benzimidazol-5-yl]ethanone (CID 142236614) is (6-chloro-3-pyridinyl)methanamine;1-[2-(1H-indazol-3-yl)-3H-benzimidazol-5-yl]ethanone.
What is the SMILES notation for (6-chloro-3-pyridinyl)methanamine;1-[2-(1H-indazol-3-yl)-3H-benzimidazol-5-yl]ethanone?
The canonical SMILES for (6-chloro-3-pyridinyl)methanamine;1-[2-(1H-indazol-3-yl)-3H-benzimidazol-5-yl]ethanone is CC(=O)c1ccc2nc(-c3n[nH]c4ccccc34)[nH]c2c1.NCc1ccc(Cl)nc1.
What is the InChIKey of (6-chloro-3-pyridinyl)methanamine;1-[2-(1H-indazol-3-yl)-3H-benzimidazol-5-yl]ethanone?
The InChIKey is JWFMOAYXCICLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O.C6H7ClN2/c1-9(21)10-6-7-13-14(8-10)18-16(17-13)15-11-4-2-3-5-12(11)19-20-15;7-6-2-1-5(3-8)4-9-6/h2-8H,1H3,(H,17,18)(H,19,20);1-2,4H,3,8H2.
What are the key properties of (6-chloro-3-pyridinyl)methanamine;1-[2-(1H-indazol-3-yl)-3H-benzimidazol-5-yl]ethanone?
(6-chloro-3-pyridinyl)methanamine;1-[2-(1H-indazol-3-yl)-3H-benzimidazol-5-yl]ethanone has a molecular weight of 418.89 g/mol, XLogP of 4.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methanamine;1-[2-(1H-indazol-3-yl)-3H-benzimidazol-5-yl]ethanone is sourced from PubChem (CID 142236614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).