methyl 3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoate

C29H25FN2O4S — CID 175139155

IUPACmethyl 3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1c(C(C)C)n(-c2ccc(F)cc2)c2cc3ccn(S(=O)(=O)c4ccccc4)c3cc12
InChIInChI=1S/C29H25FN2O4S/c1-19(2)29-24(13-14-28(33)36-3)25-18-26-20(17-27(25)32(29)22-11-9-21(30)10-12-22)15-16-31(26)37(34,35)23-7-5-4-6-8-23/h4-19H,1-3H3
InChIKeyUYFLMEXOSFOIFR-UHFFFAOYSA-N
MW516.59 g/mol
LogP6.27
Rot. Bonds6

About methyl 3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoate

methyl 3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoate (PubChem CID 175139155) has the molecular formula C29H25FN2O4S and a molecular weight of 516.59 g/mol. Its IUPAC name is methyl 3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoate
PubChem CID175139155
Molecular FormulaC29H25FN2O4S
Molecular Weight516.59 g/mol
Exact Mass516.15
IUPAC Namemethyl 3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1c(C(C)C)n(-c2ccc(F)cc2)c2cc3ccn(S(=O)(=O)c4ccccc4)c3cc12
InChIInChI=1S/C29H25FN2O4S/c1-19(2)29-24(13-14-28(33)36-3)25-18-26-20(17-27(25)32(29)22-11-9-21(30)10-12-22)15-16-31(26)37(34,35)23-7-5-4-6-8-23/h4-19H,1-3H3
InChIKeyUYFLMEXOSFOIFR-UHFFFAOYSA-N
XLogP6.27
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoate?
The IUPAC name of methyl 3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoate (CID 175139155) is methyl 3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoate is COC(=O)C=Cc1c(C(C)C)n(-c2ccc(F)cc2)c2cc3ccn(S(=O)(=O)c4ccccc4)c3cc12.
What is the InChIKey of methyl 3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoate?
The InChIKey is UYFLMEXOSFOIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O4S/c1-19(2)29-24(13-14-28(33)36-3)25-18-26-20(17-27(25)32(29)22-11-9-21(30)10-12-22)15-16-31(26)37(34,35)23-7-5-4-6-8-23/h4-19H,1-3H3.
What are the key properties of methyl 3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoate?
methyl 3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoate has a molecular weight of 516.59 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoate is sourced from PubChem (CID 175139155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).