methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate

C31H28FN3O5S — CID 146522319

IUPACmethyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(c3c(C(C)(C)O)n(-c4ccc(F)cc4)c4cc5cnn(S(=O)(=O)c6ccccc6)c5cc34)(C1)C2
InChIInChI=1S/C31H28FN3O5S/c1-29(2,37)27-26(30-16-31(17-30,18-30)28(36)40-3)23-14-24-19(13-25(23)34(27)21-11-9-20(32)10-12-21)15-33-35(24)41(38,39)22-7-5-4-6-8-22/h4-15,37H,16-18H2,1-3H3
InChIKeyPYRVEQITVSBCKJ-UHFFFAOYSA-N
MW573.65 g/mol
LogP5.18
Rot. Bonds6

About methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 146522319) has the molecular formula C31H28FN3O5S and a molecular weight of 573.65 g/mol. Its IUPAC name is methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID146522319
Molecular FormulaC31H28FN3O5S
Molecular Weight573.65 g/mol
Exact Mass573.17
IUPAC Namemethyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(c3c(C(C)(C)O)n(-c4ccc(F)cc4)c4cc5cnn(S(=O)(=O)c6ccccc6)c5cc34)(C1)C2
InChIInChI=1S/C31H28FN3O5S/c1-29(2,37)27-26(30-16-31(17-30,18-30)28(36)40-3)23-14-24-19(13-25(23)34(27)21-11-9-20(32)10-12-21)15-33-35(24)41(38,39)22-7-5-4-6-8-22/h4-15,37H,16-18H2,1-3H3
InChIKeyPYRVEQITVSBCKJ-UHFFFAOYSA-N
XLogP5.18
TPSA103.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate (CID 146522319) is methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(c3c(C(C)(C)O)n(-c4ccc(F)cc4)c4cc5cnn(S(=O)(=O)c6ccccc6)c5cc34)(C1)C2.
What is the InChIKey of methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is PYRVEQITVSBCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O5S/c1-29(2,37)27-26(30-16-31(17-30,18-30)28(36)40-3)23-14-24-19(13-25(23)34(27)21-11-9-20(32)10-12-21)15-33-35(24)41(38,39)22-7-5-4-6-8-22/h4-15,37H,16-18H2,1-3H3.
What are the key properties of methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 573.65 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 146522319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).