[4-[[(2S,3R)-2-[3-[(5-methoxycarbonyloxy-2-methyl-1,3-oxazol-4-yl)methyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-2-methyl-1,3-oxazol-5-yl] methyl carbonate

C37H34N4O10S — CID 102096393

IUPAC[4-[[(2S,3R)-2-[3-[(5-methoxycarbonyloxy-2-methyl-1,3-oxazol-4-yl)methyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-2-methyl-1,3-oxazol-5-yl] methyl carbonate
SMILESCOC(=O)Oc1oc(C)nc1Cc1c([C@@H]2[C@H](Cc3nc(C)oc3OC(=O)OC)c3ccccc3N2S(=O)(=O)c2ccc(C)cc2)[nH]c2ccccc12
InChIInChI=1S/C37H34N4O10S/c1-20-14-16-23(17-15-20)52(44,45)41-31-13-9-7-11-25(31)27(19-30-35(49-22(3)39-30)51-37(43)47-5)33(41)32-26(24-10-6-8-12-28(24)40-32)18-29-34(48-21(2)38-29)50-36(42)46-4/h6-17,27,33,40H,18-19H2,1-5H3/t27-,33+/m1/s1
InChIKeyIIVLWWUHWQEQTA-SYBRLPANSA-N
MW726.76 g/mol
LogP7.23
Rot. Bonds9

About [4-[[(2S,3R)-2-[3-[(5-methoxycarbonyloxy-2-methyl-1,3-oxazol-4-yl)methyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-2-methyl-1,3-oxazol-5-yl] methyl carbonate

[4-[[(2S,3R)-2-[3-[(5-methoxycarbonyloxy-2-methyl-1,3-oxazol-4-yl)methyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-2-methyl-1,3-oxazol-5-yl] methyl carbonate (PubChem CID 102096393) has the molecular formula C37H34N4O10S and a molecular weight of 726.76 g/mol. Its IUPAC name is [4-[[(2S,3R)-2-[3-[(5-methoxycarbonyloxy-2-methyl-1,3-oxazol-4-yl)methyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-2-methyl-1,3-oxazol-5-yl] methyl carbonate.

Molecular Properties

Compound Name[4-[[(2S,3R)-2-[3-[(5-methoxycarbonyloxy-2-methyl-1,3-oxazol-4-yl)methyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-2-methyl-1,3-oxazol-5-yl] methyl carbonate
PubChem CID102096393
Molecular FormulaC37H34N4O10S
Molecular Weight726.76 g/mol
Exact Mass726.20
IUPAC Name[4-[[(2S,3R)-2-[3-[(5-methoxycarbonyloxy-2-methyl-1,3-oxazol-4-yl)methyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-2-methyl-1,3-oxazol-5-yl] methyl carbonate
SMILESCOC(=O)Oc1oc(C)nc1Cc1c([C@@H]2[C@H](Cc3nc(C)oc3OC(=O)OC)c3ccccc3N2S(=O)(=O)c2ccc(C)cc2)[nH]c2ccccc12
InChIInChI=1S/C37H34N4O10S/c1-20-14-16-23(17-15-20)52(44,45)41-31-13-9-7-11-25(31)27(19-30-35(49-22(3)39-30)51-37(43)47-5)33(41)32-26(24-10-6-8-12-28(24)40-32)18-29-34(48-21(2)38-29)50-36(42)46-4/h6-17,27,33,40H,18-19H2,1-5H3/t27-,33+/m1/s1
InChIKeyIIVLWWUHWQEQTA-SYBRLPANSA-N
XLogP7.23
TPSA176.29 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.76
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze [4-[[(2S,3R)-2-[3-[(5-methoxycarbonyloxy-2-methyl-1,3-oxazol-4-yl)methyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-2-methyl-1,3-oxazol-5-yl] methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,3R)-2-[3-[(5-methoxycarbonyloxy-2-methyl-1,3-oxazol-4-yl)methyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-2-methyl-1,3-oxazol-5-yl] methyl carbonate?
The IUPAC name of [4-[[(2S,3R)-2-[3-[(5-methoxycarbonyloxy-2-methyl-1,3-oxazol-4-yl)methyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-2-methyl-1,3-oxazol-5-yl] methyl carbonate (CID 102096393) is [4-[[(2S,3R)-2-[3-[(5-methoxycarbonyloxy-2-methyl-1,3-oxazol-4-yl)methyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-2-methyl-1,3-oxazol-5-yl] methyl carbonate.
What is the SMILES notation for [4-[[(2S,3R)-2-[3-[(5-methoxycarbonyloxy-2-methyl-1,3-oxazol-4-yl)methyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-2-methyl-1,3-oxazol-5-yl] methyl carbonate?
The canonical SMILES for [4-[[(2S,3R)-2-[3-[(5-methoxycarbonyloxy-2-methyl-1,3-oxazol-4-yl)methyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-2-methyl-1,3-oxazol-5-yl] methyl carbonate is COC(=O)Oc1oc(C)nc1Cc1c([C@@H]2[C@H](Cc3nc(C)oc3OC(=O)OC)c3ccccc3N2S(=O)(=O)c2ccc(C)cc2)[nH]c2ccccc12.
What is the InChIKey of [4-[[(2S,3R)-2-[3-[(5-methoxycarbonyloxy-2-methyl-1,3-oxazol-4-yl)methyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-2-methyl-1,3-oxazol-5-yl] methyl carbonate?
The InChIKey is IIVLWWUHWQEQTA-SYBRLPANSA-N. The full InChI is InChI=1S/C37H34N4O10S/c1-20-14-16-23(17-15-20)52(44,45)41-31-13-9-7-11-25(31)27(19-30-35(49-22(3)39-30)51-37(43)47-5)33(41)32-26(24-10-6-8-12-28(24)40-32)18-29-34(48-21(2)38-29)50-36(42)46-4/h6-17,27,33,40H,18-19H2,1-5H3/t27-,33+/m1/s1.
What are the key properties of [4-[[(2S,3R)-2-[3-[(5-methoxycarbonyloxy-2-methyl-1,3-oxazol-4-yl)methyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-2-methyl-1,3-oxazol-5-yl] methyl carbonate?
[4-[[(2S,3R)-2-[3-[(5-methoxycarbonyloxy-2-methyl-1,3-oxazol-4-yl)methyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-2-methyl-1,3-oxazol-5-yl] methyl carbonate has a molecular weight of 726.76 g/mol, XLogP of 7.23, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S,3R)-2-[3-[(5-methoxycarbonyloxy-2-methyl-1,3-oxazol-4-yl)methyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-2-methyl-1,3-oxazol-5-yl] methyl carbonate is sourced from PubChem (CID 102096393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).