(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

C25H19Cl2FN2O4S2 — CID 71488378

IUPAC(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
SMILESO=C(/C=C/c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4Cl)c12)CCOC3)NS(=O)(=O)c1cccs1
InChIInChI=1S/C25H19Cl2FN2O4S2/c26-17-5-3-16(21(27)11-17)13-30-22-7-8-34-14-20(22)19-12-18(28)10-15(25(19)30)4-6-23(31)29-36(32,33)24-2-1-9-35-24/h1-6,9-12H,7-8,13-14H2,(H,29,31)/b6-4+
InChIKeyRYQHHUUAHZRSQW-GQCTYLIASA-N
MW565.48 g/mol
LogP5.79
Rot. Bonds6

About (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

(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 (PubChem CID 71488378) has the molecular formula C25H19Cl2FN2O4S2 and a molecular weight of 565.48 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-thiophen-2-ylsulfonylprop-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-thiophen-2-ylsulfonylprop-2-enamide
PubChem CID71488378
Molecular FormulaC25H19Cl2FN2O4S2
Molecular Weight565.48 g/mol
Exact Mass564.01
IUPAC Name(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
SMILESO=C(/C=C/c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4Cl)c12)CCOC3)NS(=O)(=O)c1cccs1
InChIInChI=1S/C25H19Cl2FN2O4S2/c26-17-5-3-16(21(27)11-17)13-30-22-7-8-34-14-20(22)19-12-18(28)10-15(25(19)30)4-6-23(31)29-36(32,33)24-2-1-9-35-24/h1-6,9-12H,7-8,13-14H2,(H,29,31)/b6-4+
InChIKeyRYQHHUUAHZRSQW-GQCTYLIASA-N
XLogP5.79
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.48
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-8-fluoro-3,4-dihydro-1H-pyrano[4,3-b]indol-6-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
CID 71488335
(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)-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-[1-[(2,4-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
CID 44626877
(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
3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-thiophen-2-ylsulfonylprop-2-enamide
CID 176526481
N-[1-[3-(2,4-dichlorophenyl)propanoyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 39205864
(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
3-[5-[(2,4-dichlorophenyl)methyl]-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylpropanamide
CID 150345219
3-[2-[(4-methylsulfanylphenyl)methyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide
CID 70231371
(E)-3-(2-naphthalen-2-yloxyphenyl)-N-thiophen-2-ylsulfonylprop-2-enamide
CID 10113842

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-thiophen-2-ylsulfonylprop-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-thiophen-2-ylsulfonylprop-2-enamide (CID 71488378) is (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.
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-thiophen-2-ylsulfonylprop-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-thiophen-2-ylsulfonylprop-2-enamide is O=C(/C=C/c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4Cl)c12)CCOC3)NS(=O)(=O)c1cccs1.
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-thiophen-2-ylsulfonylprop-2-enamide?
The InChIKey is RYQHHUUAHZRSQW-GQCTYLIASA-N. The full InChI is InChI=1S/C25H19Cl2FN2O4S2/c26-17-5-3-16(21(27)11-17)13-30-22-7-8-34-14-20(22)19-12-18(28)10-15(25(19)30)4-6-23(31)29-36(32,33)24-2-1-9-35-24/h1-6,9-12H,7-8,13-14H2,(H,29,31)/b6-4+.
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-thiophen-2-ylsulfonylprop-2-enamide?
(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 has a molecular weight of 565.48 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-thiophen-2-ylsulfonylprop-2-enamide is sourced from PubChem (CID 71488378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).