5-[6-amino-2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-dimethylbenzimidazol-2-one

C23H21N5O — CID 23647077

IUPAC5-[6-amino-2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-dimethylbenzimidazol-2-one
SMILESCc1cccc(-c2[nH]c3nc(N)ccc3c2-c2ccc3c(c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C23H21N5O/c1-13-5-4-6-15(11-13)21-20(16-8-10-19(24)25-22(16)26-21)14-7-9-17-18(12-14)28(3)23(29)27(17)2/h4-12H,1-3H3,(H3,24,25,26)
InChIKeyMDQGEYVQDGVWGG-UHFFFAOYSA-N
MW383.46 g/mol
LogP3.98
Rot. Bonds2

About 5-[6-amino-2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-dimethylbenzimidazol-2-one

5-[6-amino-2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 23647077) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 5-[6-amino-2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[6-amino-2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-dimethylbenzimidazol-2-one
PubChem CID23647077
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name5-[6-amino-2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-dimethylbenzimidazol-2-one
SMILESCc1cccc(-c2[nH]c3nc(N)ccc3c2-c2ccc3c(c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C23H21N5O/c1-13-5-4-6-15(11-13)21-20(16-8-10-19(24)25-22(16)26-21)14-7-9-17-18(12-14)28(3)23(29)27(17)2/h4-12H,1-3H3,(H3,24,25,26)
InChIKeyMDQGEYVQDGVWGG-UHFFFAOYSA-N
XLogP3.98
TPSA81.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[6-amino-2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-dimethylbenzimidazol-2-one (CID 23647077) is 5-[6-amino-2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[6-amino-2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[6-amino-2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-dimethylbenzimidazol-2-one is Cc1cccc(-c2[nH]c3nc(N)ccc3c2-c2ccc3c(c2)n(C)c(=O)n3C)c1.
What is the InChIKey of 5-[6-amino-2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is MDQGEYVQDGVWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c1-13-5-4-6-15(11-13)21-20(16-8-10-19(24)25-22(16)26-21)14-7-9-17-18(12-14)28(3)23(29)27(17)2/h4-12H,1-3H3,(H3,24,25,26).
What are the key properties of 5-[6-amino-2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-dimethylbenzimidazol-2-one?
5-[6-amino-2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 383.46 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 23647077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).