5-(2-hydroxyethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one

C20H21N3O3 — CID 70422642

IUPAC5-(2-hydroxyethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one
SMILESCOc1ccc(-c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)N4CCO)cc1
InChIInChI=1S/C20H21N3O3/c1-20(2)14-10-15-16(11-17(14)23(8-9-24)19(20)25)22-18(21-15)12-4-6-13(26-3)7-5-12/h4-7,10-11,24H,8-9H2,1-3H3,(H,21,22)
InChIKeyDHWHQIRPUVWURR-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.86
Rot. Bonds4

About 5-(2-hydroxyethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one

5-(2-hydroxyethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one (PubChem CID 70422642) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 5-(2-hydroxyethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one.

Molecular Properties

Compound Name5-(2-hydroxyethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one
PubChem CID70422642
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name5-(2-hydroxyethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one
SMILESCOc1ccc(-c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)N4CCO)cc1
InChIInChI=1S/C20H21N3O3/c1-20(2)14-10-15-16(11-17(14)23(8-9-24)19(20)25)22-18(21-15)12-4-6-13(26-3)7-5-12/h4-7,10-11,24H,8-9H2,1-3H3,(H,21,22)
InChIKeyDHWHQIRPUVWURR-UHFFFAOYSA-N
XLogP2.86
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one?
The IUPAC name of 5-(2-hydroxyethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one (CID 70422642) is 5-(2-hydroxyethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one.
What is the SMILES notation for 5-(2-hydroxyethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one?
The canonical SMILES for 5-(2-hydroxyethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one is COc1ccc(-c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)N4CCO)cc1.
What is the InChIKey of 5-(2-hydroxyethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one?
The InChIKey is DHWHQIRPUVWURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-20(2)14-10-15-16(11-17(14)23(8-9-24)19(20)25)22-18(21-15)12-4-6-13(26-3)7-5-12/h4-7,10-11,24H,8-9H2,1-3H3,(H,21,22).
What are the key properties of 5-(2-hydroxyethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one?
5-(2-hydroxyethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one has a molecular weight of 351.41 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one is sourced from PubChem (CID 70422642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).