(4-methoxyphenyl)methyl 2-(4-methoxyphenyl)sulfanylcarbonyl-2-[1-methyl-2-oxo-3-(phenylmethoxycarbonylamino)indol-3-yl]pent-4-ynoate

C38H34N2O8S — CID 122374398

IUPAC(4-methoxyphenyl)methyl 2-(4-methoxyphenyl)sulfanylcarbonyl-2-[1-methyl-2-oxo-3-(phenylmethoxycarbonylamino)indol-3-yl]pent-4-ynoate
SMILESC#CCC(C(=O)OCc1ccc(OC)cc1)(C(=O)Sc1ccc(OC)cc1)C1(NC(=O)OCc2ccccc2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C38H34N2O8S/c1-5-23-37(35(43)49-30-21-19-29(46-4)20-22-30,34(42)47-24-27-15-17-28(45-3)18-16-27)38(31-13-9-10-14-32(31)40(2)33(38)41)39-36(44)48-25-26-11-7-6-8-12-26/h1,6-22H,23-25H2,2-4H3,(H,39,44)
InChIKeyUEEKNSQYVKMJSB-UHFFFAOYSA-N
MW678.76 g/mol
LogP5.87
Rot. Bonds12

About (4-methoxyphenyl)methyl 2-(4-methoxyphenyl)sulfanylcarbonyl-2-[1-methyl-2-oxo-3-(phenylmethoxycarbonylamino)indol-3-yl]pent-4-ynoate

(4-methoxyphenyl)methyl 2-(4-methoxyphenyl)sulfanylcarbonyl-2-[1-methyl-2-oxo-3-(phenylmethoxycarbonylamino)indol-3-yl]pent-4-ynoate (PubChem CID 122374398) has the molecular formula C38H34N2O8S and a molecular weight of 678.76 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-(4-methoxyphenyl)sulfanylcarbonyl-2-[1-methyl-2-oxo-3-(phenylmethoxycarbonylamino)indol-3-yl]pent-4-ynoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-(4-methoxyphenyl)sulfanylcarbonyl-2-[1-methyl-2-oxo-3-(phenylmethoxycarbonylamino)indol-3-yl]pent-4-ynoate
PubChem CID122374398
Molecular FormulaC38H34N2O8S
Molecular Weight678.76 g/mol
Exact Mass678.20
IUPAC Name(4-methoxyphenyl)methyl 2-(4-methoxyphenyl)sulfanylcarbonyl-2-[1-methyl-2-oxo-3-(phenylmethoxycarbonylamino)indol-3-yl]pent-4-ynoate
SMILESC#CCC(C(=O)OCc1ccc(OC)cc1)(C(=O)Sc1ccc(OC)cc1)C1(NC(=O)OCc2ccccc2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C38H34N2O8S/c1-5-23-37(35(43)49-30-21-19-29(46-4)20-22-30,34(42)47-24-27-15-17-28(45-3)18-16-27)38(31-13-9-10-14-32(31)40(2)33(38)41)39-36(44)48-25-26-11-7-6-8-12-26/h1,6-22H,23-25H2,2-4H3,(H,39,44)
InChIKeyUEEKNSQYVKMJSB-UHFFFAOYSA-N
XLogP5.87
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.76
LogP ≤ 55.87
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4-methoxyphenyl)methyl 2-(4-methoxyphenyl)sulfanylcarbonyl-2-[1-methyl-2-oxo-3-(phenylmethoxycarbonylamino)indol-3-yl]pent-4-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[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
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylpropan-2-ylperoxy)indol-3-yl]carbamate
CID 122363442
benzyl N-[1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]carbamate
CID 154897684
methyl (2R)-2-(4-chlorophenyl)-2-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-2-phenylmethoxyacetate
CID 101445846
benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylethynyl)indol-3-yl]carbamate
CID 102359583
1-benzyl-3-(4-methoxyanilino)-3-prop-2-ynylindol-2-one
CID 46845735
tert-butyl N-[1-methyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate
CID 135027360

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-(4-methoxyphenyl)sulfanylcarbonyl-2-[1-methyl-2-oxo-3-(phenylmethoxycarbonylamino)indol-3-yl]pent-4-ynoate?
The IUPAC name of (4-methoxyphenyl)methyl 2-(4-methoxyphenyl)sulfanylcarbonyl-2-[1-methyl-2-oxo-3-(phenylmethoxycarbonylamino)indol-3-yl]pent-4-ynoate (CID 122374398) is (4-methoxyphenyl)methyl 2-(4-methoxyphenyl)sulfanylcarbonyl-2-[1-methyl-2-oxo-3-(phenylmethoxycarbonylamino)indol-3-yl]pent-4-ynoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-(4-methoxyphenyl)sulfanylcarbonyl-2-[1-methyl-2-oxo-3-(phenylmethoxycarbonylamino)indol-3-yl]pent-4-ynoate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-(4-methoxyphenyl)sulfanylcarbonyl-2-[1-methyl-2-oxo-3-(phenylmethoxycarbonylamino)indol-3-yl]pent-4-ynoate is C#CCC(C(=O)OCc1ccc(OC)cc1)(C(=O)Sc1ccc(OC)cc1)C1(NC(=O)OCc2ccccc2)C(=O)N(C)c2ccccc21.
What is the InChIKey of (4-methoxyphenyl)methyl 2-(4-methoxyphenyl)sulfanylcarbonyl-2-[1-methyl-2-oxo-3-(phenylmethoxycarbonylamino)indol-3-yl]pent-4-ynoate?
The InChIKey is UEEKNSQYVKMJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O8S/c1-5-23-37(35(43)49-30-21-19-29(46-4)20-22-30,34(42)47-24-27-15-17-28(45-3)18-16-27)38(31-13-9-10-14-32(31)40(2)33(38)41)39-36(44)48-25-26-11-7-6-8-12-26/h1,6-22H,23-25H2,2-4H3,(H,39,44).
What are the key properties of (4-methoxyphenyl)methyl 2-(4-methoxyphenyl)sulfanylcarbonyl-2-[1-methyl-2-oxo-3-(phenylmethoxycarbonylamino)indol-3-yl]pent-4-ynoate?
(4-methoxyphenyl)methyl 2-(4-methoxyphenyl)sulfanylcarbonyl-2-[1-methyl-2-oxo-3-(phenylmethoxycarbonylamino)indol-3-yl]pent-4-ynoate has a molecular weight of 678.76 g/mol, XLogP of 5.87, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-(4-methoxyphenyl)sulfanylcarbonyl-2-[1-methyl-2-oxo-3-(phenylmethoxycarbonylamino)indol-3-yl]pent-4-ynoate is sourced from PubChem (CID 122374398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).