(3Z)-5-chloro-3-[2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxoethylidene]-1H-indol-2-one

C26H20ClNO5S — CID 177464224

IUPAC(3Z)-5-chloro-3-[2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxoethylidene]-1H-indol-2-one
SMILESCOc1ccc(C(=O)CS/C(C(=O)c2ccc(OC)cc2)=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C26H20ClNO5S/c1-32-18-8-3-15(4-9-18)22(29)14-34-25(24(30)16-5-10-19(33-2)11-6-16)23-20-13-17(27)7-12-21(20)28-26(23)31/h3-13H,14H2,1-2H3,(H,28,31)/b25-23-
InChIKeyAZBYJHLTNXOXQP-BZZOAKBMSA-N
MW493.97 g/mol
LogP5.52
Rot. Bonds8

About (3Z)-5-chloro-3-[2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxoethylidene]-1H-indol-2-one

(3Z)-5-chloro-3-[2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxoethylidene]-1H-indol-2-one (PubChem CID 177464224) has the molecular formula C26H20ClNO5S and a molecular weight of 493.97 g/mol. Its IUPAC name is (3Z)-5-chloro-3-[2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxoethylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-chloro-3-[2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxoethylidene]-1H-indol-2-one
PubChem CID177464224
Molecular FormulaC26H20ClNO5S
Molecular Weight493.97 g/mol
Exact Mass493.08
IUPAC Name(3Z)-5-chloro-3-[2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxoethylidene]-1H-indol-2-one
SMILESCOc1ccc(C(=O)CS/C(C(=O)c2ccc(OC)cc2)=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C26H20ClNO5S/c1-32-18-8-3-15(4-9-18)22(29)14-34-25(24(30)16-5-10-19(33-2)11-6-16)23-20-13-17(27)7-12-21(20)28-26(23)31/h3-13H,14H2,1-2H3,(H,28,31)/b25-23-
InChIKeyAZBYJHLTNXOXQP-BZZOAKBMSA-N
XLogP5.52
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.97
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-[2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxoethylidene]-1H-indol-2-one
CID 177392701
(3Z)-5-chloro-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one
CID 171663391
3-[bis(methylsulfanyl)methylidene]-5-methoxy-1H-indol-2-one
CID 86173525
5-[bis[[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 54753874
diethyl (2E)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxobutanedioate
CID 71483490
N-(6-chloro-2-ethyl-4-oxo-1,2-dihydroquinazolin-3-yl)-4-methoxybenzamide
CID 18887308
5-chloro-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
CID 71949569
S-phenacyl 4-methoxybenzenecarbothioate
CID 135051267
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 4026430
6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 66632701
2-(5-chloroindol-1-yl)-1-(4-methoxyphenyl)ethanone
CID 63878855
(3E)-5-chloro-3-non-5-yn-4-ylidene-1H-indol-2-one
CID 11507524

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-chloro-3-[2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxoethylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-chloro-3-[2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxoethylidene]-1H-indol-2-one (CID 177464224) is (3Z)-5-chloro-3-[2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxoethylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-chloro-3-[2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxoethylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-chloro-3-[2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxoethylidene]-1H-indol-2-one is COc1ccc(C(=O)CS/C(C(=O)c2ccc(OC)cc2)=C2\C(=O)Nc3ccc(Cl)cc32)cc1.
What is the InChIKey of (3Z)-5-chloro-3-[2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxoethylidene]-1H-indol-2-one?
The InChIKey is AZBYJHLTNXOXQP-BZZOAKBMSA-N. The full InChI is InChI=1S/C26H20ClNO5S/c1-32-18-8-3-15(4-9-18)22(29)14-34-25(24(30)16-5-10-19(33-2)11-6-16)23-20-13-17(27)7-12-21(20)28-26(23)31/h3-13H,14H2,1-2H3,(H,28,31)/b25-23-.
What are the key properties of (3Z)-5-chloro-3-[2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxoethylidene]-1H-indol-2-one?
(3Z)-5-chloro-3-[2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxoethylidene]-1H-indol-2-one has a molecular weight of 493.97 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-chloro-3-[2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxoethylidene]-1H-indol-2-one is sourced from PubChem (CID 177464224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).