(E)-3-[4-[(2,4-dichlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-5-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide

C25H17Cl4FN2O3S2 — CID 71488278

IUPAC(E)-3-[4-[(2,4-dichlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-5-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide
SMILESO=C(/C=C/c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4Cl)c12)CCC3)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C25H17Cl4FN2O3S2/c26-15-6-4-14(19(27)9-15)12-32-21-3-1-2-17(21)18-10-16(30)8-13(24(18)32)5-7-22(33)31-37(34,35)23-11-20(28)25(29)36-23/h4-11H,1-3,12H2,(H,31,33)/b7-5+
InChIKeyPLAWQTVMBGAQJH-FNORWQNLSA-N
MW618.37 g/mol
LogP7.51
Rot. Bonds6

About (E)-3-[4-[(2,4-dichlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-5-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide

(E)-3-[4-[(2,4-dichlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-5-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide (PubChem CID 71488278) has the molecular formula C25H17Cl4FN2O3S2 and a molecular weight of 618.37 g/mol. Its IUPAC name is (E)-3-[4-[(2,4-dichlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-5-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(2,4-dichlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-5-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide
PubChem CID71488278
Molecular FormulaC25H17Cl4FN2O3S2
Molecular Weight618.37 g/mol
Exact Mass615.94
IUPAC Name(E)-3-[4-[(2,4-dichlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-5-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide
SMILESO=C(/C=C/c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4Cl)c12)CCC3)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C25H17Cl4FN2O3S2/c26-15-6-4-14(19(27)9-15)12-32-21-3-1-2-17(21)18-10-16(30)8-13(24(18)32)5-7-22(33)31-37(34,35)23-11-20(28)25(29)36-23/h4-11H,1-3,12H2,(H,31,33)/b7-5+
InChIKeyPLAWQTVMBGAQJH-FNORWQNLSA-N
XLogP7.51
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.37
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2,4-dichlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-5-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-[4-[(2,4-dichlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-5-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide (CID 71488278) is (E)-3-[4-[(2,4-dichlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-5-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(2,4-dichlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-5-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[4-[(2,4-dichlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-5-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide is O=C(/C=C/c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4Cl)c12)CCC3)NS(=O)(=O)c1cc(Cl)c(Cl)s1.
What is the InChIKey of (E)-3-[4-[(2,4-dichlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-5-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide?
The InChIKey is PLAWQTVMBGAQJH-FNORWQNLSA-N. The full InChI is InChI=1S/C25H17Cl4FN2O3S2/c26-15-6-4-14(19(27)9-15)12-32-21-3-1-2-17(21)18-10-16(30)8-13(24(18)32)5-7-22(33)31-37(34,35)23-11-20(28)25(29)36-23/h4-11H,1-3,12H2,(H,31,33)/b7-5+.
What are the key properties of (E)-3-[4-[(2,4-dichlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-5-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide?
(E)-3-[4-[(2,4-dichlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-5-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide has a molecular weight of 618.37 g/mol, XLogP of 7.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2,4-dichlorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-5-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide is sourced from PubChem (CID 71488278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).