methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate

C35H29FN2O5S — CID 155285059

IUPACmethyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4ccn(S(=O)(=O)c5ccccc5)c4cc23)cc1
InChIInChI=1S/C35H29FN2O5S/c1-42-35(39)25-9-7-23(8-10-25)33-30-22-31-26(15-18-37(31)44(40,41)29-5-3-2-4-6-29)21-32(30)38(28-13-11-27(36)12-14-28)34(33)24-16-19-43-20-17-24/h2-15,18,21-22,24H,16-17,19-20H2,1H3
InChIKeyDHYXUJYLVNYOEM-UHFFFAOYSA-N
MW608.69 g/mol
LogP7.31
Rot. Bonds6

About methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate

methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate (PubChem CID 155285059) has the molecular formula C35H29FN2O5S and a molecular weight of 608.69 g/mol. Its IUPAC name is methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate
PubChem CID155285059
Molecular FormulaC35H29FN2O5S
Molecular Weight608.69 g/mol
Exact Mass608.18
IUPAC Namemethyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4ccn(S(=O)(=O)c5ccccc5)c4cc23)cc1
InChIInChI=1S/C35H29FN2O5S/c1-42-35(39)25-9-7-23(8-10-25)33-30-22-31-26(15-18-37(31)44(40,41)29-5-3-2-4-6-29)21-32(30)38(28-13-11-27(36)12-14-28)34(33)24-16-19-43-20-17-24/h2-15,18,21-22,24H,16-17,19-20H2,1H3
InChIKeyDHYXUJYLVNYOEM-UHFFFAOYSA-N
XLogP7.31
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.69
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate with MolForge

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Related Compounds

3-[[6-[1-[(3-Ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682143
3-[[6-[1-[(3-Fluoro-5-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998971
CID 146000258
CID 146000258
3-[[6-[1-(p-Tolylsulfonyl)indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 146000353
(Z)-methyl 1-(4-amino-2-fluorobut-2-en-1-yl)-3-(3-(N,N-dimethylsulfamoyl)phenyl)-2-methyl-1H-indole-6-carboxylate
CID 130340290
Ethyl 4-(4-fluorophenyl)-9-methyl-3-((4-methylphenyl)sulfonamido)-9h-carbazole-2-carboxylate
CID 166175359
Ethyl 4-(3-fluorophenyl)-9-methyl-3-((4-methylphenyl)sulfonamido)-9h-carbazole-2-carboxylate
CID 166175362
Methyl 1-[[1-(benzenesulfonyl)indol-3-yl]methyl]indole-3-carboxylate
CID 155804981
Ethyl 1-(benzenesulfonyl)indole-6-carboxylate
CID 14811312
Ethyl 2-[1-(4-methylphenyl)sulfonylindol-3-yl]pyridine-4-carboxylate
CID 24809607
Ethyl 4-[1-(benzenesulfonyl)indol-3-yl]benzoate
CID 89947521
Ethyl 4-[1-(benzenesulfonyl)-2-(2-ethoxycarbonylprop-2-enyl)-5-fluoroindol-3-yl]benzoate
CID 102530363

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate?
The IUPAC name of methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate (CID 155285059) is methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate is COC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4ccn(S(=O)(=O)c5ccccc5)c4cc23)cc1.
What is the InChIKey of methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate?
The InChIKey is DHYXUJYLVNYOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29FN2O5S/c1-42-35(39)25-9-7-23(8-10-25)33-30-22-31-26(15-18-37(31)44(40,41)29-5-3-2-4-6-29)21-32(30)38(28-13-11-27(36)12-14-28)34(33)24-16-19-43-20-17-24/h2-15,18,21-22,24H,16-17,19-20H2,1H3.
What are the key properties of methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate?
methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate has a molecular weight of 608.69 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate is sourced from PubChem (CID 155285059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).