(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

C25H18Cl4N2O4S2 — CID 172777898

IUPAC(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
SMILESO=C(/C=C/c1cccc2c3c(n(Cc4ccc(Cl)cc4Cl)c12)CCOC3)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C25H18Cl4N2O4S2/c26-16-6-4-15(19(27)10-16)12-31-21-8-9-35-13-18(21)17-3-1-2-14(24(17)31)5-7-22(32)30-37(33,34)23-11-20(28)25(29)36-23/h1-7,10-11H,8-9,12-13H2,(H,30,32)/b7-5+
InChIKeyNVVLNTOKNHJWIQ-FNORWQNLSA-N
MW616.38 g/mol
LogP6.96
Rot. Bonds6

About (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

(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 (PubChem CID 172777898) has the molecular formula C25H18Cl4N2O4S2 and a molecular weight of 616.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172777898
Molecular FormulaC25H18Cl4N2O4S2
Molecular Weight616.38 g/mol
Exact Mass613.95
IUPAC Name(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
SMILESO=C(/C=C/c1cccc2c3c(n(Cc4ccc(Cl)cc4Cl)c12)CCOC3)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C25H18Cl4N2O4S2/c26-16-6-4-15(19(27)10-16)12-31-21-8-9-35-13-18(21)17-3-1-2-14(24(17)31)5-7-22(32)30-37(33,34)23-11-20(28)25(29)36-23/h1-7,10-11H,8-9,12-13H2,(H,30,32)/b7-5+
InChIKeyNVVLNTOKNHJWIQ-FNORWQNLSA-N
XLogP6.96
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.38
LogP ≤ 56.96
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-thiophen-2-ylsulfonylprop-2-enamide
CID 71488378
(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
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
(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)-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-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-3-methylindol-7-yl]prop-2-enamide
CID 44627832
1-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea
CID 146291544
1-[2-[3-[(2,4-dichlorophenyl)methyl]-1-(methoxymethyl)-7H-pyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea
CID 146291676
1-[(2Z)-2-[3-[(2,4-dichlorophenyl)methyl]-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea
CID 146293743
(E)-3-[2-[4-[(4-chloro-2-fluorophenyl)methylsulfonylamino]piperidin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122514160
(Z)-N-[1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 16970293

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(/C=C/c1cccc2c3c(n(Cc4ccc(Cl)cc4Cl)c12)CCOC3)NS(=O)(=O)c1cc(Cl)c(Cl)s1.
What is the InChIKey of (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?
The InChIKey is NVVLNTOKNHJWIQ-FNORWQNLSA-N. The full InChI is InChI=1S/C25H18Cl4N2O4S2/c26-16-6-4-15(19(27)10-16)12-31-21-8-9-35-13-18(21)17-3-1-2-14(24(17)31)5-7-22(32)30-37(33,34)23-11-20(28)25(29)36-23/h1-7,10-11H,8-9,12-13H2,(H,30,32)/b7-5+.
What are the key properties of (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?
(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 has a molecular weight of 616.38 g/mol, XLogP of 6.96, 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]-3,4-dihydro-1H-pyrano[4,3-b]indol-6-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide is sourced from PubChem (CID 172777898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).