methyl 2-(6-bromo-1-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carboxylate

C21H19BrN4O3 — CID 166524764

IUPACmethyl 2-(6-bromo-1-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carboxylate
SMILESC=CCn1c(-c2nc3cc(C(=O)OC)cc(OC)c3n2C)cc2ccc(Br)nc21
InChIInChI=1S/C21H19BrN4O3/c1-5-8-26-15(10-12-6-7-17(22)24-19(12)26)20-23-14-9-13(21(27)29-4)11-16(28-3)18(14)25(20)2/h5-7,9-11H,1,8H2,2-4H3
InChIKeyHSINBYFPRIBKDW-UHFFFAOYSA-N
MW455.31 g/mol
LogP4.33
Rot. Bonds5

About methyl 2-(6-bromo-1-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carboxylate

methyl 2-(6-bromo-1-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carboxylate (PubChem CID 166524764) has the molecular formula C21H19BrN4O3 and a molecular weight of 455.31 g/mol. Its IUPAC name is methyl 2-(6-bromo-1-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(6-bromo-1-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carboxylate
PubChem CID166524764
Molecular FormulaC21H19BrN4O3
Molecular Weight455.31 g/mol
Exact Mass454.06
IUPAC Namemethyl 2-(6-bromo-1-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carboxylate
SMILESC=CCn1c(-c2nc3cc(C(=O)OC)cc(OC)c3n2C)cc2ccc(Br)nc21
InChIInChI=1S/C21H19BrN4O3/c1-5-8-26-15(10-12-6-7-17(22)24-19(12)26)20-23-14-9-13(21(27)29-4)11-16(28-3)18(14)25(20)2/h5-7,9-11H,1,8H2,2-4H3
InChIKeyHSINBYFPRIBKDW-UHFFFAOYSA-N
XLogP4.33
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(6-ethyl-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl)-7-fluoro-1-methylbenzimidazole-5-carboxylate
CID 166815247
ethyl 2-[6-[(1R)-1-aminoethyl]-1-[[(1S,2S)-2-ethenylcyclopropyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 166561197
methyl 2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 129231400
propan-2-yl 2-[6-[(1R)-1-aminoethyl]-1-(2,2-difluorohept-6-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 166524671
propan-2-yl 2-[6-(1-aminoethyl)-1-(2,2-difluorobut-3-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 175379354
methyl 2-[6-bromo-1-[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 166524553
propan-2-yl 7-methoxy-2-[6-[1-(2-methoxypent-4-enoylamino)ethyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate
CID 175379379
3-[1-(6-aminohexyl)-2-(7-methoxy-5-methoxycarbonyl-1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carboxylic acid
CID 166525010
CID 174032510
CID 174032510
methyl 2-[6-[(1R)-1-aminoethyl]-1-[(3S)-3-methylpent-4-enyl]pyrrolo[2,3-b]pyridin-2-yl]-1-cyclopropyl-7-methoxybenzimidazole-5-carboxylate
CID 174032507
propan-2-yl 7-methoxy-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate
CID 175379264
methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[(Z)-pent-3-enyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate
CID 166524721

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-bromo-1-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(6-bromo-1-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carboxylate (CID 166524764) is methyl 2-(6-bromo-1-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(6-bromo-1-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(6-bromo-1-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carboxylate is C=CCn1c(-c2nc3cc(C(=O)OC)cc(OC)c3n2C)cc2ccc(Br)nc21.
What is the InChIKey of methyl 2-(6-bromo-1-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carboxylate?
The InChIKey is HSINBYFPRIBKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O3/c1-5-8-26-15(10-12-6-7-17(22)24-19(12)26)20-23-14-9-13(21(27)29-4)11-16(28-3)18(14)25(20)2/h5-7,9-11H,1,8H2,2-4H3.
What are the key properties of methyl 2-(6-bromo-1-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carboxylate?
methyl 2-(6-bromo-1-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carboxylate has a molecular weight of 455.31 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-bromo-1-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 166524764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).