methyl 2-(6-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-cyclopropylbenzimidazole-5-carboxylate

C19H15BrN4O2 — CID 164554131

IUPACmethyl 2-(6-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-cyclopropylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cc3ccc(Br)nc3[nH]1)n2C1CC1
InChIInChI=1S/C19H15BrN4O2/c1-26-19(25)11-2-6-15-13(9-11)22-18(24(15)12-4-5-12)14-8-10-3-7-16(20)23-17(10)21-14/h2-3,6-9,12H,4-5H2,1H3,(H,21,23)
InChIKeyPJPLUUHFXNULDP-UHFFFAOYSA-N
MW411.26 g/mol
LogP4.46
Rot. Bonds3

About methyl 2-(6-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-cyclopropylbenzimidazole-5-carboxylate

methyl 2-(6-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-cyclopropylbenzimidazole-5-carboxylate (PubChem CID 164554131) has the molecular formula C19H15BrN4O2 and a molecular weight of 411.26 g/mol. Its IUPAC name is methyl 2-(6-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-cyclopropylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(6-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-cyclopropylbenzimidazole-5-carboxylate
PubChem CID164554131
Molecular FormulaC19H15BrN4O2
Molecular Weight411.26 g/mol
Exact Mass410.04
IUPAC Namemethyl 2-(6-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-cyclopropylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cc3ccc(Br)nc3[nH]1)n2C1CC1
InChIInChI=1S/C19H15BrN4O2/c1-26-19(25)11-2-6-15-13(9-11)22-18(24(15)12-4-5-12)14-8-10-3-7-16(20)23-17(10)21-14/h2-3,6-9,12H,4-5H2,1H3,(H,21,23)
InChIKeyPJPLUUHFXNULDP-UHFFFAOYSA-N
XLogP4.46
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-cyclopropylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(6-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-cyclopropylbenzimidazole-5-carboxylate (CID 164554131) is methyl 2-(6-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-cyclopropylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(6-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-cyclopropylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(6-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-cyclopropylbenzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1cc3ccc(Br)nc3[nH]1)n2C1CC1.
What is the InChIKey of methyl 2-(6-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-cyclopropylbenzimidazole-5-carboxylate?
The InChIKey is PJPLUUHFXNULDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2/c1-26-19(25)11-2-6-15-13(9-11)22-18(24(15)12-4-5-12)14-8-10-3-7-16(20)23-17(10)21-14/h2-3,6-9,12H,4-5H2,1H3,(H,21,23).
What are the key properties of methyl 2-(6-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-cyclopropylbenzimidazole-5-carboxylate?
methyl 2-(6-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-cyclopropylbenzimidazole-5-carboxylate has a molecular weight of 411.26 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-cyclopropylbenzimidazole-5-carboxylate is sourced from PubChem (CID 164554131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).