methyl 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoate

C30H23F2N3O2 — CID 157439483

IUPACmethyl 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C3(CC#N)CCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4F)cc1
InChIInChI=1S/C30H23F2N3O2/c1-37-29(36)19-5-3-18(4-6-19)26-24-15-20-17-34-28(32)23(20)16-25(24)35(22-9-7-21(31)8-10-22)27(26)30(13-14-33)11-2-12-30/h3-10,15-16H,2,11-13,17H2,1H3
InChIKeyWMUHYPLGKXLUOE-UHFFFAOYSA-N
MW495.53 g/mol
LogP6.79
Rot. Bonds5

About methyl 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoate

methyl 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoate (PubChem CID 157439483) has the molecular formula C30H23F2N3O2 and a molecular weight of 495.53 g/mol. Its IUPAC name is methyl 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoate
PubChem CID157439483
Molecular FormulaC30H23F2N3O2
Molecular Weight495.53 g/mol
Exact Mass495.18
IUPAC Namemethyl 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C3(CC#N)CCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4F)cc1
InChIInChI=1S/C30H23F2N3O2/c1-37-29(36)19-5-3-18(4-6-19)26-24-15-20-17-34-28(32)23(20)16-25(24)35(22-9-7-21(31)8-10-22)27(26)30(13-14-33)11-2-12-30/h3-10,15-16H,2,11-13,17H2,1H3
InChIKeyWMUHYPLGKXLUOE-UHFFFAOYSA-N
XLogP6.79
TPSA67.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoate?
The IUPAC name of methyl 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoate (CID 157439483) is methyl 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoate?
The canonical SMILES for methyl 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoate is COC(=O)c1ccc(-c2c(C3(CC#N)CCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4F)cc1.
What is the InChIKey of methyl 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoate?
The InChIKey is WMUHYPLGKXLUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F2N3O2/c1-37-29(36)19-5-3-18(4-6-19)26-24-15-20-17-34-28(32)23(20)16-25(24)35(22-9-7-21(31)8-10-22)27(26)30(13-14-33)11-2-12-30/h3-10,15-16H,2,11-13,17H2,1H3.
What are the key properties of methyl 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoate?
methyl 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoate has a molecular weight of 495.53 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoate is sourced from PubChem (CID 157439483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).