methyl 2-[6-acetyl-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate

C26H26FN3O6 — CID 166524741

IUPACmethyl 2-[6-acetyl-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(OC)c2c(c1)nc(-c1cc3ccc(C(C)=O)c(F)c3n1C(=O)OC(C)(C)C)n2C
InChIInChI=1S/C26H26FN3O6/c1-13(31)16-9-8-14-11-18(30(21(14)20(16)27)25(33)36-26(2,3)4)23-28-17-10-15(24(32)35-7)12-19(34-6)22(17)29(23)5/h8-12H,1-7H3
InChIKeyUQTFWPVERFZOTI-UHFFFAOYSA-N
MW495.51 g/mol
LogP5.12
Rot. Bonds4

About methyl 2-[6-acetyl-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate

methyl 2-[6-acetyl-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate (PubChem CID 166524741) has the molecular formula C26H26FN3O6 and a molecular weight of 495.51 g/mol. Its IUPAC name is methyl 2-[6-acetyl-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[6-acetyl-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
PubChem CID166524741
Molecular FormulaC26H26FN3O6
Molecular Weight495.51 g/mol
Exact Mass495.18
IUPAC Namemethyl 2-[6-acetyl-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(OC)c2c(c1)nc(-c1cc3ccc(C(C)=O)c(F)c3n1C(=O)OC(C)(C)C)n2C
InChIInChI=1S/C26H26FN3O6/c1-13(31)16-9-8-14-11-18(30(21(14)20(16)27)25(33)36-26(2,3)4)23-28-17-10-15(24(32)35-7)12-19(34-6)22(17)29(23)5/h8-12H,1-7H3
InChIKeyUQTFWPVERFZOTI-UHFFFAOYSA-N
XLogP5.12
TPSA101.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.51
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-[6-bromo-1-[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 166524553
methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate
CID 166561150
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
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 2-[7-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 175379276
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
methyl 2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 129231400
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 2-[6-[(1R)-1-aminoethyl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 166815361
methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylate
CID 175121707
methyl 1-cyclopropyl-7-methoxy-2-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate
CID 175379280

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-acetyl-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[6-acetyl-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate (CID 166524741) is methyl 2-[6-acetyl-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[6-acetyl-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[6-acetyl-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate is COC(=O)c1cc(OC)c2c(c1)nc(-c1cc3ccc(C(C)=O)c(F)c3n1C(=O)OC(C)(C)C)n2C.
What is the InChIKey of methyl 2-[6-acetyl-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?
The InChIKey is UQTFWPVERFZOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O6/c1-13(31)16-9-8-14-11-18(30(21(14)20(16)27)25(33)36-26(2,3)4)23-28-17-10-15(24(32)35-7)12-19(34-6)22(17)29(23)5/h8-12H,1-7H3.
What are the key properties of methyl 2-[6-acetyl-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?
methyl 2-[6-acetyl-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate has a molecular weight of 495.51 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-acetyl-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 166524741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).