(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

C39H39FN2O8S — CID 122393942

IUPAC(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
SMILESCOc1ccc(COC(=O)C(C)(C(=O)Sc2ccc(OC)cc2)C2(NC(=O)OC(C)(C)C)C(=O)N(Cc3ccccc3)c3ccc(F)cc32)cc1
InChIInChI=1S/C39H39FN2O8S/c1-37(2,3)50-36(46)41-39(31-22-27(40)14-21-32(31)42(33(39)43)23-25-10-8-7-9-11-25)38(4,35(45)51-30-19-17-29(48-6)18-20-30)34(44)49-24-26-12-15-28(47-5)16-13-26/h7-22H,23-24H2,1-6H3,(H,41,46)
InChIKeyCIKJUTVQMPNPIG-UHFFFAOYSA-N
MW714.81 g/mol
LogP7.18
Rot. Bonds11

About (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

(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 (PubChem CID 122393942) has the molecular formula C39H39FN2O8S and a molecular weight of 714.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122393942
Molecular FormulaC39H39FN2O8S
Molecular Weight714.81 g/mol
Exact Mass714.24
IUPAC Name(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
SMILESCOc1ccc(COC(=O)C(C)(C(=O)Sc2ccc(OC)cc2)C2(NC(=O)OC(C)(C)C)C(=O)N(Cc3ccccc3)c3ccc(F)cc32)cc1
InChIInChI=1S/C39H39FN2O8S/c1-37(2,3)50-36(46)41-39(31-22-27(40)14-21-32(31)42(33(39)43)23-25-10-8-7-9-11-25)38(4,35(45)51-30-19-17-29(48-6)18-20-30)34(44)49-24-26-12-15-28(47-5)16-13-26/h7-22H,23-24H2,1-6H3,(H,41,46)
InChIKeyCIKJUTVQMPNPIG-UHFFFAOYSA-N
XLogP7.18
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.81
LogP ≤ 57.18
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-[3-(ethoxycarbonylamino)-1-methyl-2-oxoindol-3-yl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate
CID 122393951
(4-methoxyphenyl)methyl 2-(4-methoxyphenyl)sulfanylcarbonyl-2-[1-methyl-2-oxo-3-(phenylmethoxycarbonylamino)indol-3-yl]pent-4-ynoate
CID 122374398
tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate
CID 132821898
tert-butyl N-[(3R)-1-benzyl-3-cyano-5-methyl-2-oxoindol-3-yl]carbamate
CID 71658099
(4-methoxyphenyl)methyl 3-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfanylcarbonyl-2-methyl-4-nitrobutanoate
CID 102335165
(4-methoxyphenyl)methyl (2S)-2-[(S)-(2-bromophenyl)-(phenylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate
CID 102340237
tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
CID 102198631
methyl (1R)-9-fluoro-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate
CID 102368553
tert-butyl N-[2-[(3S)-1-benzyl-3-[(E)-2-methoxyethenyl]-2-oxoindol-3-yl]phenyl]carbamate
CID 11305928
benzyl N-[1-benzyl-6-(4-fluorophenyl)-3-methyl-2-oxo-4H-quinolin-3-yl]carbamate
CID 59778184
(4-methoxyphenyl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16577341
(2R)-5'-fluoro-N-(4-methoxyphenyl)-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93184993

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(COC(=O)C(C)(C(=O)Sc2ccc(OC)cc2)C2(NC(=O)OC(C)(C)C)C(=O)N(Cc3ccccc3)c3ccc(F)cc32)cc1.
What is the InChIKey of (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?
The InChIKey is CIKJUTVQMPNPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39FN2O8S/c1-37(2,3)50-36(46)41-39(31-22-27(40)14-21-32(31)42(33(39)43)23-25-10-8-7-9-11-25)38(4,35(45)51-30-19-17-29(48-6)18-20-30)34(44)49-24-26-12-15-28(47-5)16-13-26/h7-22H,23-24H2,1-6H3,(H,41,46).
What are the key properties of (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?
(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 has a molecular weight of 714.81 g/mol, XLogP of 7.18, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122393942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).