tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate

C30H38N2O4 — CID 134382687

IUPACtert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2C[C@H](C)CCN2Cc2c(C)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H38N2O4/c1-19-12-14-31(26(16-19)22-8-10-23(11-9-22)28(33)35-7)18-25-20(2)17-21(3)27-24(25)13-15-32(27)29(34)36-30(4,5)6/h8-11,13,15,17,19,26H,12,14,16,18H2,1-7H3/t19-,26+/m1/s1
InChIKeyCCHHYOMCFLSMGZ-BCHFMIIMSA-N
MW490.64 g/mol
LogP6.80
Rot. Bonds4

About tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate

tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate (PubChem CID 134382687) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
PubChem CID134382687
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Nametert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2C[C@H](C)CCN2Cc2c(C)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H38N2O4/c1-19-12-14-31(26(16-19)22-8-10-23(11-9-22)28(33)35-7)18-25-20(2)17-21(3)27-24(25)13-15-32(27)29(34)36-30(4,5)6/h8-11,13,15,17,19,26H,12,14,16,18H2,1-7H3/t19-,26+/m1/s1
InChIKeyCCHHYOMCFLSMGZ-BCHFMIIMSA-N
XLogP6.80
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate with MolForge

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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 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 138627773
tert-butyl 4-[[(6S)-2,2-difluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-(dimethylamino)-7-methylindole-1-carboxylate
CID 178046978
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 4-[[2-(4-ethoxycarbonylphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-5,7-dimethylindole-1-carboxylate
CID 171853771
4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 175517120
4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 121362609
tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 171840612
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 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939892
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate (CID 134382687) is tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate is COC(=O)c1ccc([C@@H]2C[C@H](C)CCN2Cc2c(C)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate?
The InChIKey is CCHHYOMCFLSMGZ-BCHFMIIMSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-19-12-14-31(26(16-19)22-8-10-23(11-9-22)28(33)35-7)18-25-20(2)17-21(3)27-24(25)13-15-32(27)29(34)36-30(4,5)6/h8-11,13,15,17,19,26H,12,14,16,18H2,1-7H3/t19-,26+/m1/s1.
What are the key properties of tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate?
tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate has a molecular weight of 490.64 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate is sourced from PubChem (CID 134382687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).