(E)-3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoic acid

C28H23FN2O4S — CID 146486277

IUPAC(E)-3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoic acid
SMILESCC(C)c1c(/C=C/C(=O)O)c2cc3c(ccn3S(=O)(=O)c3ccccc3)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C28H23FN2O4S/c1-18(2)28-23(12-13-27(32)33)24-17-25-19(16-26(24)31(28)21-10-8-20(29)9-11-21)14-15-30(25)36(34,35)22-6-4-3-5-7-22/h3-18H,1-2H3,(H,32,33)/b13-12+
InChIKeyXTOPRIVEXINRCQ-OUKQBFOZSA-N
MW502.57 g/mol
LogP6.18
Rot. Bonds6

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

(E)-3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoic acid (PubChem CID 146486277) has the molecular formula C28H23FN2O4S and a molecular weight of 502.57 g/mol. Its IUPAC name is (E)-3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoic acid
PubChem CID146486277
Molecular FormulaC28H23FN2O4S
Molecular Weight502.57 g/mol
Exact Mass502.14
IUPAC Name(E)-3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoic acid
SMILESCC(C)c1c(/C=C/C(=O)O)c2cc3c(ccn3S(=O)(=O)c3ccccc3)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C28H23FN2O4S/c1-18(2)28-23(12-13-27(32)33)24-17-25-19(16-26(24)31(28)21-10-8-20(29)9-11-21)14-15-30(25)36(34,35)22-6-4-3-5-7-22/h3-18H,1-2H3,(H,32,33)/b13-12+
InChIKeyXTOPRIVEXINRCQ-OUKQBFOZSA-N
XLogP6.18
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoic acid (CID 146486277) is (E)-3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoic acid is CC(C)c1c(/C=C/C(=O)O)c2cc3c(ccn3S(=O)(=O)c3ccccc3)cc2n1-c1ccc(F)cc1.
What is the InChIKey of (E)-3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoic acid?
The InChIKey is XTOPRIVEXINRCQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C28H23FN2O4S/c1-18(2)28-23(12-13-27(32)33)24-17-25-19(16-26(24)31(28)21-10-8-20(29)9-11-21)14-15-30(25)36(34,35)22-6-4-3-5-7-22/h3-18H,1-2H3,(H,32,33)/b13-12+.
What are the key properties of (E)-3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoic acid?
(E)-3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoic acid has a molecular weight of 502.57 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 146486277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).