acetic acid;2-[5-(1,3-benzodioxol-5-yl)-1H-indazol-3-yl]-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one

C29H27N5O5 — CID 135797361

About acetic acid;2-[5-(1,3-benzodioxol-5-yl)-1H-indazol-3-yl]-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one

acetic acid;2-[5-(1,3-benzodioxol-5-yl)-1H-indazol-3-yl]-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one (PubChem CID 135797361) has the molecular formula C29H27N5O5 and a molecular weight of 525.57 g/mol. Its IUPAC name is acetic acid;2-[5-(1,3-benzodioxol-5-yl)-1H-indazol-3-yl]-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one.

Molecular Properties

• Compound Name: acetic acid;2-[5-(1,3-benzodioxol-5-yl)-1H-indazol-3-yl]-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one
• PubChem CID: 135797361
• Molecular Formula: C29H27N5O5
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.20
• IUPAC Name: acetic acid;2-[5-(1,3-benzodioxol-5-yl)-1H-indazol-3-yl]-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one
• SMILES: CC(=O)O.CCN1C(=O)C(C)(C)c2cc3[nH]c(-c4n[nH]c5ccc(-c6ccc7c(c6)OCO7)cc45)nc3cc21
• InChI: InChI=1S/C27H23N5O3.C2H4O2/c1-4-32-21-12-20-19(11-17(21)27(2,3)26(32)33)28-25(29-20)24-16-9-14(5-7-18(16)30-31-24)15-6-8-22-23(10-15)35-13-34-22;1-2(3)4/h5-12H,4,13H2,1-3H3,(H,28,29)(H,30,31);1H3,(H,3,4)
• InChIKey: UDGJSWAFQRBMSH-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 133.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[5-(1,3-benzodioxol-5-yl)-1H-indazol-3-yl]-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one?

The IUPAC name of acetic acid;2-[5-(1,3-benzodioxol-5-yl)-1H-indazol-3-yl]-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one (CID 135797361) is acetic acid;2-[5-(1,3-benzodioxol-5-yl)-1H-indazol-3-yl]-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one.

What is the SMILES notation for acetic acid;2-[5-(1,3-benzodioxol-5-yl)-1H-indazol-3-yl]-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one?

The canonical SMILES for acetic acid;2-[5-(1,3-benzodioxol-5-yl)-1H-indazol-3-yl]-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one is CC(=O)O.CCN1C(=O)C(C)(C)c2cc3[nH]c(-c4n[nH]c5ccc(-c6ccc7c(c6)OCO7)cc45)nc3cc21.

What is the InChIKey of acetic acid;2-[5-(1,3-benzodioxol-5-yl)-1H-indazol-3-yl]-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one?

The InChIKey is UDGJSWAFQRBMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3.C2H4O2/c1-4-32-21-12-20-19(11-17(21)27(2,3)26(32)33)28-25(29-20)24-16-9-14(5-7-18(16)30-31-24)15-6-8-22-23(10-15)35-13-34-22;1-2(3)4/h5-12H,4,13H2,1-3H3,(H,28,29)(H,30,31);1H3,(H,3,4).

What are the key properties of acetic acid;2-[5-(1,3-benzodioxol-5-yl)-1H-indazol-3-yl]-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one?

acetic acid;2-[5-(1,3-benzodioxol-5-yl)-1H-indazol-3-yl]-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one has a molecular weight of 525.57 g/mol, XLogP of 5.24, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[5-(1,3-benzodioxol-5-yl)-1H-indazol-3-yl]-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one is sourced from PubChem (CID 135797361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).