N-[7,7-dimethyl-6-oxo-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrrolo[2,3-f]benzimidazol-2-yl]-2-methylbenzamide

C29H25N5O3 — CID 59300767

IUPACN-[7,7-dimethyl-6-oxo-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrrolo[2,3-f]benzimidazol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1nc2cc3c(cc2[nH]1)C(C)(C)C(=O)N3Cc1cc(-c2ccccc2)no1
InChIInChI=1S/C29H25N5O3/c1-17-9-7-8-12-20(17)26(35)32-28-30-23-14-21-25(15-24(23)31-28)34(27(36)29(21,2)3)16-19-13-22(33-37-19)18-10-5-4-6-11-18/h4-15H,16H2,1-3H3,(H2,30,31,32,35)
InChIKeyXGCLLFMTIBERDX-UHFFFAOYSA-N
MW491.55 g/mol
LogP5.60
Rot. Bonds5

About N-[7,7-dimethyl-6-oxo-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrrolo[2,3-f]benzimidazol-2-yl]-2-methylbenzamide

N-[7,7-dimethyl-6-oxo-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrrolo[2,3-f]benzimidazol-2-yl]-2-methylbenzamide (PubChem CID 59300767) has the molecular formula C29H25N5O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is N-[7,7-dimethyl-6-oxo-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrrolo[2,3-f]benzimidazol-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[7,7-dimethyl-6-oxo-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrrolo[2,3-f]benzimidazol-2-yl]-2-methylbenzamide
PubChem CID59300767
Molecular FormulaC29H25N5O3
Molecular Weight491.55 g/mol
Exact Mass491.20
IUPAC NameN-[7,7-dimethyl-6-oxo-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrrolo[2,3-f]benzimidazol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1nc2cc3c(cc2[nH]1)C(C)(C)C(=O)N3Cc1cc(-c2ccccc2)no1
InChIInChI=1S/C29H25N5O3/c1-17-9-7-8-12-20(17)26(35)32-28-30-23-14-21-25(15-24(23)31-28)34(27(36)29(21,2)3)16-19-13-22(33-37-19)18-10-5-4-6-11-18/h4-15H,16H2,1-3H3,(H2,30,31,32,35)
InChIKeyXGCLLFMTIBERDX-UHFFFAOYSA-N
XLogP5.60
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[7,7-dimethyl-6-oxo-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrrolo[2,3-f]benzimidazol-2-yl]-2-methylbenzamide?
The IUPAC name of N-[7,7-dimethyl-6-oxo-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrrolo[2,3-f]benzimidazol-2-yl]-2-methylbenzamide (CID 59300767) is N-[7,7-dimethyl-6-oxo-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrrolo[2,3-f]benzimidazol-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[7,7-dimethyl-6-oxo-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrrolo[2,3-f]benzimidazol-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[7,7-dimethyl-6-oxo-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrrolo[2,3-f]benzimidazol-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1nc2cc3c(cc2[nH]1)C(C)(C)C(=O)N3Cc1cc(-c2ccccc2)no1.
What is the InChIKey of N-[7,7-dimethyl-6-oxo-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrrolo[2,3-f]benzimidazol-2-yl]-2-methylbenzamide?
The InChIKey is XGCLLFMTIBERDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O3/c1-17-9-7-8-12-20(17)26(35)32-28-30-23-14-21-25(15-24(23)31-28)34(27(36)29(21,2)3)16-19-13-22(33-37-19)18-10-5-4-6-11-18/h4-15H,16H2,1-3H3,(H2,30,31,32,35).
What are the key properties of N-[7,7-dimethyl-6-oxo-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrrolo[2,3-f]benzimidazol-2-yl]-2-methylbenzamide?
N-[7,7-dimethyl-6-oxo-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrrolo[2,3-f]benzimidazol-2-yl]-2-methylbenzamide has a molecular weight of 491.55 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7,7-dimethyl-6-oxo-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrrolo[2,3-f]benzimidazol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 59300767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).