(4-methoxyphenyl)methyl 2-[3-(ethoxycarbonylamino)-1-methyl-2-oxoindol-3-yl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate

C31H32N2O8S — CID 122393951

IUPAC(4-methoxyphenyl)methyl 2-[3-(ethoxycarbonylamino)-1-methyl-2-oxoindol-3-yl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate
SMILESCCOC(=O)NC1(C(C)(C(=O)OCc2ccc(OC)cc2)C(=O)Sc2ccc(OC)cc2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C31H32N2O8S/c1-6-40-29(37)32-31(24-9-7-8-10-25(24)33(3)26(31)34)30(2,28(36)42-23-17-15-22(39-5)16-18-23)27(35)41-19-20-11-13-21(38-4)14-12-20/h7-18H,6,19H2,1-5H3,(H,32,37)
InChIKeyTVBRMXMZWNNRLX-UHFFFAOYSA-N
MW592.67 g/mol
LogP4.69
Rot. Bonds10

About (4-methoxyphenyl)methyl 2-[3-(ethoxycarbonylamino)-1-methyl-2-oxoindol-3-yl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate

(4-methoxyphenyl)methyl 2-[3-(ethoxycarbonylamino)-1-methyl-2-oxoindol-3-yl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate (PubChem CID 122393951) has the molecular formula C31H32N2O8S and a molecular weight of 592.67 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-[3-(ethoxycarbonylamino)-1-methyl-2-oxoindol-3-yl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-[3-(ethoxycarbonylamino)-1-methyl-2-oxoindol-3-yl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate
PubChem CID122393951
Molecular FormulaC31H32N2O8S
Molecular Weight592.67 g/mol
Exact Mass592.19
IUPAC Name(4-methoxyphenyl)methyl 2-[3-(ethoxycarbonylamino)-1-methyl-2-oxoindol-3-yl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate
SMILESCCOC(=O)NC1(C(C)(C(=O)OCc2ccc(OC)cc2)C(=O)Sc2ccc(OC)cc2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C31H32N2O8S/c1-6-40-29(37)32-31(24-9-7-8-10-25(24)33(3)26(31)34)30(2,28(36)42-23-17-15-22(39-5)16-18-23)27(35)41-19-20-11-13-21(38-4)14-12-20/h7-18H,6,19H2,1-5H3,(H,32,37)
InChIKeyTVBRMXMZWNNRLX-UHFFFAOYSA-N
XLogP4.69
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.67
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl 2-(4-methoxyphenyl)sulfanylcarbonyl-2-[1-methyl-2-oxo-3-(phenylmethoxycarbonylamino)indol-3-yl]pent-4-ynoate
CID 122374398
(4-methoxyphenyl)methyl 2-[1-benzyl-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindol-3-yl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate
CID 122393942
(4-methoxyphenyl)methyl (2S)-2-[(S)-(2-bromophenyl)-(phenylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate
CID 102340237
(4-methoxyphenyl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16577341
tert-butyl N-[(S)-(3,4-dimethoxyphenyl)-[3-(ethoxycarbonylamino)-1-methyl-2-oxoindol-3-yl]methyl]carbamate
CID 132512144
ethyl 3-fluoro-5-methoxy-1-methyl-2-oxoindole-3-carboxylate
CID 162342797
ethyl N-[2-(4-methoxyphenyl)sulfanylethyl]carbamate
CID 170992735
bis[(4-methoxyphenyl)methyl] 2,2-dihydroxypropanedioate
CID 19075817
N-[[(3R)-1,3-dimethyl-2-oxoindol-3-yl]methyl]-4-methoxybenzamide
CID 139187913
(4-methoxyphenyl)methyl 3-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfanylcarbonyl-2-methyl-4-nitrobutanoate
CID 102335165
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
ethane;(4-methoxyphenyl)methyl N-(1-ethylcyclopropyl)carbamate
CID 144672490

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-[3-(ethoxycarbonylamino)-1-methyl-2-oxoindol-3-yl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate?
The IUPAC name of (4-methoxyphenyl)methyl 2-[3-(ethoxycarbonylamino)-1-methyl-2-oxoindol-3-yl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate (CID 122393951) is (4-methoxyphenyl)methyl 2-[3-(ethoxycarbonylamino)-1-methyl-2-oxoindol-3-yl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-[3-(ethoxycarbonylamino)-1-methyl-2-oxoindol-3-yl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-[3-(ethoxycarbonylamino)-1-methyl-2-oxoindol-3-yl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate is CCOC(=O)NC1(C(C)(C(=O)OCc2ccc(OC)cc2)C(=O)Sc2ccc(OC)cc2)C(=O)N(C)c2ccccc21.
What is the InChIKey of (4-methoxyphenyl)methyl 2-[3-(ethoxycarbonylamino)-1-methyl-2-oxoindol-3-yl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate?
The InChIKey is TVBRMXMZWNNRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O8S/c1-6-40-29(37)32-31(24-9-7-8-10-25(24)33(3)26(31)34)30(2,28(36)42-23-17-15-22(39-5)16-18-23)27(35)41-19-20-11-13-21(38-4)14-12-20/h7-18H,6,19H2,1-5H3,(H,32,37).
What are the key properties of (4-methoxyphenyl)methyl 2-[3-(ethoxycarbonylamino)-1-methyl-2-oxoindol-3-yl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate?
(4-methoxyphenyl)methyl 2-[3-(ethoxycarbonylamino)-1-methyl-2-oxoindol-3-yl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate has a molecular weight of 592.67 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-[3-(ethoxycarbonylamino)-1-methyl-2-oxoindol-3-yl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate is sourced from PubChem (CID 122393951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).