methyl 2-(6-ethyl-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl)-7-fluoro-1-methylbenzimidazole-5-carboxylate

C24H25FN4O2 — CID 166815247

IUPACmethyl 2-(6-ethyl-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl)-7-fluoro-1-methylbenzimidazole-5-carboxylate
SMILESC=CCCCn1c(-c2nc3cc(C(=O)OC)cc(F)c3n2C)cc2ccc(CC)nc21
InChIInChI=1S/C24H25FN4O2/c1-5-7-8-11-29-20(14-15-9-10-17(6-2)26-22(15)29)23-27-19-13-16(24(30)31-4)12-18(25)21(19)28(23)3/h5,9-10,12-14H,1,6-8,11H2,2-4H3
InChIKeyXGAURPCPFRRYSC-UHFFFAOYSA-N
MW420.49 g/mol
LogP5.04
Rot. Bonds7

About methyl 2-(6-ethyl-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl)-7-fluoro-1-methylbenzimidazole-5-carboxylate

methyl 2-(6-ethyl-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl)-7-fluoro-1-methylbenzimidazole-5-carboxylate (PubChem CID 166815247) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is methyl 2-(6-ethyl-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl)-7-fluoro-1-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(6-ethyl-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl)-7-fluoro-1-methylbenzimidazole-5-carboxylate
PubChem CID166815247
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Namemethyl 2-(6-ethyl-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl)-7-fluoro-1-methylbenzimidazole-5-carboxylate
SMILESC=CCCCn1c(-c2nc3cc(C(=O)OC)cc(F)c3n2C)cc2ccc(CC)nc21
InChIInChI=1S/C24H25FN4O2/c1-5-7-8-11-29-20(14-15-9-10-17(6-2)26-22(15)29)23-27-19-13-16(24(30)31-4)12-18(25)21(19)28(23)3/h5,9-10,12-14H,1,6-8,11H2,2-4H3
InChIKeyXGAURPCPFRRYSC-UHFFFAOYSA-N
XLogP5.04
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(6-bromo-1-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 166524764
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
CID 174032510
CID 174032510
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 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
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
methyl 2-[1-[5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pentyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 166561125
methyl 2-[1-[5-[4-fluoro-3-(2-methylpropoxycarbonyl)-2-pyridinyl]pentyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 167290271
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
(2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-[2-[1-(5-cyclopropylpentyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166815396
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-[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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-ethyl-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl)-7-fluoro-1-methylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(6-ethyl-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl)-7-fluoro-1-methylbenzimidazole-5-carboxylate (CID 166815247) is methyl 2-(6-ethyl-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl)-7-fluoro-1-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(6-ethyl-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl)-7-fluoro-1-methylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(6-ethyl-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl)-7-fluoro-1-methylbenzimidazole-5-carboxylate is C=CCCCn1c(-c2nc3cc(C(=O)OC)cc(F)c3n2C)cc2ccc(CC)nc21.
What is the InChIKey of methyl 2-(6-ethyl-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl)-7-fluoro-1-methylbenzimidazole-5-carboxylate?
The InChIKey is XGAURPCPFRRYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-5-7-8-11-29-20(14-15-9-10-17(6-2)26-22(15)29)23-27-19-13-16(24(30)31-4)12-18(25)21(19)28(23)3/h5,9-10,12-14H,1,6-8,11H2,2-4H3.
What are the key properties of methyl 2-(6-ethyl-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl)-7-fluoro-1-methylbenzimidazole-5-carboxylate?
methyl 2-(6-ethyl-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl)-7-fluoro-1-methylbenzimidazole-5-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-ethyl-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl)-7-fluoro-1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 166815247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).