(E)-3-[5-[(2,4-dichlorophenyl)methyl]-2-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide

C30H26Cl2F2N2O3S — CID 172740852

IUPAC(E)-3-[5-[(2,4-dichlorophenyl)methyl]-2-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
SMILESO=C(/C=C/c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4Cl)c12)CCCCCC3)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H26Cl2F2N2O3S/c31-21-9-7-20(27(32)16-21)18-36-28-6-4-2-1-3-5-25(28)26-17-23(34)15-19(30(26)36)8-14-29(37)35-40(38,39)24-12-10-22(33)11-13-24/h7-17H,1-6,18H2,(H,35,37)/b14-8+
InChIKeyJBSDLKTWNNTUCZ-RIYZIHGNSA-N
MW603.52 g/mol
LogP7.45
Rot. Bonds6

About (E)-3-[5-[(2,4-dichlorophenyl)methyl]-2-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide

(E)-3-[5-[(2,4-dichlorophenyl)methyl]-2-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide (PubChem CID 172740852) has the molecular formula C30H26Cl2F2N2O3S and a molecular weight of 603.52 g/mol. Its IUPAC name is (E)-3-[5-[(2,4-dichlorophenyl)methyl]-2-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[(2,4-dichlorophenyl)methyl]-2-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
PubChem CID172740852
Molecular FormulaC30H26Cl2F2N2O3S
Molecular Weight603.52 g/mol
Exact Mass602.10
IUPAC Name(E)-3-[5-[(2,4-dichlorophenyl)methyl]-2-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
SMILESO=C(/C=C/c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4Cl)c12)CCCCCC3)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H26Cl2F2N2O3S/c31-21-9-7-20(27(32)16-21)18-36-28-6-4-2-1-3-5-25(28)26-17-23(34)15-19(30(26)36)8-14-29(37)35-40(38,39)24-12-10-22(33)11-13-24/h7-17H,1-6,18H2,(H,35,37)/b14-8+
InChIKeyJBSDLKTWNNTUCZ-RIYZIHGNSA-N
XLogP7.45
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.52
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-[(2,4-dichlorophenyl)methyl]-2-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-[5-[(2,4-dichlorophenyl)methyl]-2-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide (CID 172740852) is (E)-3-[5-[(2,4-dichlorophenyl)methyl]-2-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-[(2,4-dichlorophenyl)methyl]-2-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[5-[(2,4-dichlorophenyl)methyl]-2-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide is O=C(/C=C/c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4Cl)c12)CCCCCC3)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-3-[5-[(2,4-dichlorophenyl)methyl]-2-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?
The InChIKey is JBSDLKTWNNTUCZ-RIYZIHGNSA-N. The full InChI is InChI=1S/C30H26Cl2F2N2O3S/c31-21-9-7-20(27(32)16-21)18-36-28-6-4-2-1-3-5-25(28)26-17-23(34)15-19(30(26)36)8-14-29(37)35-40(38,39)24-12-10-22(33)11-13-24/h7-17H,1-6,18H2,(H,35,37)/b14-8+.
What are the key properties of (E)-3-[5-[(2,4-dichlorophenyl)methyl]-2-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?
(E)-3-[5-[(2,4-dichlorophenyl)methyl]-2-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide has a molecular weight of 603.52 g/mol, XLogP of 7.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(2,4-dichlorophenyl)methyl]-2-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 172740852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).