(E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrano[4,3-b]indol-6-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide

C27H20Cl2F2N2O4S — CID 71488335

IUPAC(E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrano[4,3-b]indol-6-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
SMILESO=C(/C=C/c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4Cl)c12)CCOC3)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H20Cl2F2N2O4S/c28-18-3-1-17(24(29)12-18)14-33-25-9-10-37-15-23(25)22-13-20(31)11-16(27(22)33)2-8-26(34)32-38(35,36)21-6-4-19(30)5-7-21/h1-8,11-13H,9-10,14-15H2,(H,32,34)/b8-2+
InChIKeyRSMCQSTYLZGJQS-KRXBUXKQSA-N
MW577.44 g/mol
LogP5.87
Rot. Bonds6

About (E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrano[4,3-b]indol-6-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide

(E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrano[4,3-b]indol-6-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide (PubChem CID 71488335) has the molecular formula C27H20Cl2F2N2O4S and a molecular weight of 577.44 g/mol. Its IUPAC name is (E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrano[4,3-b]indol-6-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrano[4,3-b]indol-6-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
PubChem CID71488335
Molecular FormulaC27H20Cl2F2N2O4S
Molecular Weight577.44 g/mol
Exact Mass576.05
IUPAC Name(E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrano[4,3-b]indol-6-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
SMILESO=C(/C=C/c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4Cl)c12)CCOC3)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H20Cl2F2N2O4S/c28-18-3-1-17(24(29)12-18)14-33-25-9-10-37-15-23(25)22-13-20(31)11-16(27(22)33)2-8-26(34)32-38(35,36)21-6-4-19(30)5-7-21/h1-8,11-13H,9-10,14-15H2,(H,32,34)/b8-2+
InChIKeyRSMCQSTYLZGJQS-KRXBUXKQSA-N
XLogP5.87
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.44
LogP ≤ 55.87
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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Related Compounds

(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
(E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrano[4,3-b]indol-6-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
CID 71488378
(E)-3-[5-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-1H-pyrano[4,3-b]indol-6-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide
CID 172777898
(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-9-[(4-phenylphenyl)methyl]-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enamide
CID 150846397
(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-9-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enamide
CID 151695273
4-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-2-oxobut-3-enal
CID 76617987
3-[(2,4-dichlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide
CID 18467551
(E)-3-[1-[(2,4-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
CID 44626877
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(4-fluorophenyl)prop-2-enamide
CID 75363379
(E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]-N-hydroxyprop-2-enamide
CID 87266058
(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-3-methylindol-7-yl]prop-2-enamide
CID 44627832
1-(4-chlorophenyl)sulfonyl-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]urea
CID 16734957

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrano[4,3-b]indol-6-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrano[4,3-b]indol-6-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide (CID 71488335) is (E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrano[4,3-b]indol-6-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrano[4,3-b]indol-6-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrano[4,3-b]indol-6-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide is O=C(/C=C/c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4Cl)c12)CCOC3)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrano[4,3-b]indol-6-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?
The InChIKey is RSMCQSTYLZGJQS-KRXBUXKQSA-N. The full InChI is InChI=1S/C27H20Cl2F2N2O4S/c28-18-3-1-17(24(29)12-18)14-33-25-9-10-37-15-23(25)22-13-20(31)11-16(27(22)33)2-8-26(34)32-38(35,36)21-6-4-19(30)5-7-21/h1-8,11-13H,9-10,14-15H2,(H,32,34)/b8-2+.
What are the key properties of (E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrano[4,3-b]indol-6-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?
(E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrano[4,3-b]indol-6-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide has a molecular weight of 577.44 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrano[4,3-b]indol-6-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 71488335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).