tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]piperidin-1-yl]methyl]-7-methylindole-1-carboxylate

C38H46N4O7S — CID 166158219

IUPACtert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2CC(=NNS(=O)(=O)c3c(C)cc(C)cc3C)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C38H46N4O7S/c1-23-18-25(3)35(26(4)19-23)50(45,46)40-39-29-14-16-41(32(21-29)27-10-12-28(13-11-27)36(43)48-9)22-31-30-15-17-42(37(44)49-38(5,6)7)34(30)24(2)20-33(31)47-8/h10-13,15,17-20,32,40H,14,16,21-22H2,1-9H3/t32-/m0/s1
InChIKeyOBFUYZSWEYSGSV-YTTGMZPUSA-N
MW702.87 g/mol
LogP7.12
Rot. Bonds8

About tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]piperidin-1-yl]methyl]-7-methylindole-1-carboxylate

tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]piperidin-1-yl]methyl]-7-methylindole-1-carboxylate (PubChem CID 166158219) has the molecular formula C38H46N4O7S and a molecular weight of 702.87 g/mol. Its IUPAC name is tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]piperidin-1-yl]methyl]-7-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
PubChem CID166158219
Molecular FormulaC38H46N4O7S
Molecular Weight702.87 g/mol
Exact Mass702.31
IUPAC Nametert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2CC(=NNS(=O)(=O)c3c(C)cc(C)cc3C)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C38H46N4O7S/c1-23-18-25(3)35(26(4)19-23)50(45,46)40-39-29-14-16-41(32(21-29)27-10-12-28(13-11-27)36(43)48-9)22-31-30-15-17-42(37(44)49-38(5,6)7)34(30)24(2)20-33(31)47-8/h10-13,15,17-20,32,40H,14,16,21-22H2,1-9H3/t32-/m0/s1
InChIKeyOBFUYZSWEYSGSV-YTTGMZPUSA-N
XLogP7.12
TPSA128.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.87
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 167472425
tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 171840612
tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 176939827
tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 121362623
tert-butyl 5-methoxy-7-methyl-4-[[2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049804
tert-butyl 4-[[6-(difluoromethyl)-3-(4-methoxycarbonylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840180
tert-butyl 5-methoxy-4-[[(1S,2R,4S,8R)-8-(4-methoxycarbonylphenyl)-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-9-yl]methyl]-7-methylindole-1-carboxylate
CID 178167273
tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
CID 134382687
tert-butyl 4-[[2-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840232
tert-butyl 5-methoxy-7-methyl-4-[[2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049787
tert-butyl 4-[[2-(3-hydroxy-4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840164
tert-butyl 4-[[4-benzoyloxy-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 175627054

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]piperidin-1-yl]methyl]-7-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]piperidin-1-yl]methyl]-7-methylindole-1-carboxylate (CID 166158219) is tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]piperidin-1-yl]methyl]-7-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]piperidin-1-yl]methyl]-7-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]piperidin-1-yl]methyl]-7-methylindole-1-carboxylate is COC(=O)c1ccc([C@@H]2CC(=NNS(=O)(=O)c3c(C)cc(C)cc3C)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]piperidin-1-yl]methyl]-7-methylindole-1-carboxylate?
The InChIKey is OBFUYZSWEYSGSV-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H46N4O7S/c1-23-18-25(3)35(26(4)19-23)50(45,46)40-39-29-14-16-41(32(21-29)27-10-12-28(13-11-27)36(43)48-9)22-31-30-15-17-42(37(44)49-38(5,6)7)34(30)24(2)20-33(31)47-8/h10-13,15,17-20,32,40H,14,16,21-22H2,1-9H3/t32-/m0/s1.
What are the key properties of tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]piperidin-1-yl]methyl]-7-methylindole-1-carboxylate?
tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]piperidin-1-yl]methyl]-7-methylindole-1-carboxylate has a molecular weight of 702.87 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]piperidin-1-yl]methyl]-7-methylindole-1-carboxylate is sourced from PubChem (CID 166158219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).