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

C27H23N5O3 — CID 135797362

IUPAC2-[5-(1,3-benzodioxol-5-yl)-1H-indazol-3-yl]-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one
SMILESCCN1C(=O)C(C)(C)c2cc3[nH]c(-c4n[nH]c5ccc(-c6ccc7c(c6)OCO7)cc45)nc3cc21
InChIInChI=1S/C27H23N5O3/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/h5-12H,4,13H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyZWKZIODCRFAWRT-UHFFFAOYSA-N
MW465.51 g/mol
LogP5.15
Rot. Bonds3

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

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 135797362) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is 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 Name2-[5-(1,3-benzodioxol-5-yl)-1H-indazol-3-yl]-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one
PubChem CID135797362
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC Name2-[5-(1,3-benzodioxol-5-yl)-1H-indazol-3-yl]-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one
SMILESCCN1C(=O)C(C)(C)c2cc3[nH]c(-c4n[nH]c5ccc(-c6ccc7c(c6)OCO7)cc45)nc3cc21
InChIInChI=1S/C27H23N5O3/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/h5-12H,4,13H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyZWKZIODCRFAWRT-UHFFFAOYSA-N
XLogP5.15
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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 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 135797362) is 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 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 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 CCN1C(=O)C(C)(C)c2cc3[nH]c(-c4n[nH]c5ccc(-c6ccc7c(c6)OCO7)cc45)nc3cc21.
What is the InChIKey of 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 ZWKZIODCRFAWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3/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/h5-12H,4,13H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 2-[5-(1,3-benzodioxol-5-yl)-1H-indazol-3-yl]-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one?
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 465.51 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 135797362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).