5-ethyl-2-[6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-indazol-3-yl]-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one

About 5-ethyl-2-[6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-indazol-3-yl]-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one

5-ethyl-2-[6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-indazol-3-yl]-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one (PubChem CID 135797371) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 5-ethyl-2-[6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-indazol-3-yl]-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one.

Molecular Properties

Compound Name	5-ethyl-2-[6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-indazol-3-yl]-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one
PubChem CID	135797371
Molecular Formula	C29H27N5O2
Molecular Weight	477.57 g/mol
Exact Mass	477.22
IUPAC Name	5-ethyl-2-[6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-indazol-3-yl]-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one
SMILES	CCN1C(=O)C(C)(C)c2cc3[nH]c(-c4n[nH]c5cc(/C=C/c6ccc(OC)cc6)ccc45)nc3cc21
InChI	InChI=1S/C29H27N5O2/c1-5-34-25-16-24-23(15-21(25)29(2,3)28(34)35)30-27(31-24)26-20-13-10-18(14-22(20)32-33-26)7-6-17-8-11-19(36-4)12-9-17/h6-16H,5H2,1-4H3,(H,30,31)(H,32,33)/b7-6+
InChIKey	BQEJFUBTHBXSLJ-VOTSOKGWSA-N
XLogP	5.93
TPSA	86.90 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'stilbene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-indazol-3-yl]-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one?

The IUPAC name of 5-ethyl-2-[6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-indazol-3-yl]-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one (CID 135797371) is 5-ethyl-2-[6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-indazol-3-yl]-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one.

What is the SMILES notation for 5-ethyl-2-[6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-indazol-3-yl]-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one?

The canonical SMILES for 5-ethyl-2-[6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-indazol-3-yl]-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one is CCN1C(=O)C(C)(C)c2cc3[nH]c(-c4n[nH]c5cc(/C=C/c6ccc(OC)cc6)ccc45)nc3cc21.

What is the InChIKey of 5-ethyl-2-[6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-indazol-3-yl]-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one?

The InChIKey is BQEJFUBTHBXSLJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C29H27N5O2/c1-5-34-25-16-24-23(15-21(25)29(2,3)28(34)35)30-27(31-24)26-20-13-10-18(14-22(20)32-33-26)7-6-17-8-11-19(36-4)12-9-17/h6-16H,5H2,1-4H3,(H,30,31)(H,32,33)/b7-6+.

What are the key properties of 5-ethyl-2-[6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-indazol-3-yl]-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one?

5-ethyl-2-[6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-indazol-3-yl]-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one has a molecular weight of 477.57 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-2-[6-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-indazol-3-yl]-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one is sourced from PubChem (CID 135797371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).