1-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-3-(4-methylanilino)-6,7-dihydro-5H-indazol-4-one

C25H21N5O2 — CID 43903779

About 1-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-3-(4-methylanilino)-6,7-dihydro-5H-indazol-4-one

1-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-3-(4-methylanilino)-6,7-dihydro-5H-indazol-4-one (PubChem CID 43903779) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-3-(4-methylanilino)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

• Compound Name: 1-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-3-(4-methylanilino)-6,7-dihydro-5H-indazol-4-one
• PubChem CID: 43903779
• Molecular Formula: C25H21N5O2
• Molecular Weight: 423.48 g/mol
• Exact Mass: 423.17
• IUPAC Name: 1-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-3-(4-methylanilino)-6,7-dihydro-5H-indazol-4-one
• SMILES: Cc1ccc(Nc2nn(-c3nc4ccccc4[nH]3)c3c2C(=O)CC(c2ccco2)C3)cc1
• InChI: InChI=1S/C25H21N5O2/c1-15-8-10-17(11-9-15)26-24-23-20(13-16(14-21(23)31)22-7-4-12-32-22)30(29-24)25-27-18-5-2-3-6-19(18)28-25/h2-12,16H,13-14H2,1H3,(H,26,29)(H,27,28)
• InChIKey: IFKOCISJOLLXNB-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 88.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.48
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-3-(4-methylanilino)-6,7-dihydro-5H-indazol-4-one?

The IUPAC name of 1-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-3-(4-methylanilino)-6,7-dihydro-5H-indazol-4-one (CID 43903779) is 1-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-3-(4-methylanilino)-6,7-dihydro-5H-indazol-4-one.

What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-3-(4-methylanilino)-6,7-dihydro-5H-indazol-4-one?

The canonical SMILES for 1-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-3-(4-methylanilino)-6,7-dihydro-5H-indazol-4-one is Cc1ccc(Nc2nn(-c3nc4ccccc4[nH]3)c3c2C(=O)CC(c2ccco2)C3)cc1.

What is the InChIKey of 1-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-3-(4-methylanilino)-6,7-dihydro-5H-indazol-4-one?

The InChIKey is IFKOCISJOLLXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2/c1-15-8-10-17(11-9-15)26-24-23-20(13-16(14-21(23)31)22-7-4-12-32-22)30(29-24)25-27-18-5-2-3-6-19(18)28-25/h2-12,16H,13-14H2,1H3,(H,26,29)(H,27,28).

What are the key properties of 1-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-3-(4-methylanilino)-6,7-dihydro-5H-indazol-4-one?

1-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-3-(4-methylanilino)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 423.48 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-3-(4-methylanilino)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 43903779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).