tert-butyl 5-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]indole-1-carboxylate

C42H40N2O6 — CID 71285136

IUPACtert-butyl 5-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]indole-1-carboxylate
SMILESCCc1c(-c2ccc3c(ccn3C(=O)OC(C)(C)C)c2)nc(OCc2ccccc2)c(C(=O)OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C42H40N2O6/c1-5-34-37(33-21-22-35-32(25-33)23-24-44(35)41(46)50-42(2,3)4)43-39(48-27-30-17-11-7-12-18-30)36(38(34)47-26-29-15-9-6-10-16-29)40(45)49-28-31-19-13-8-14-20-31/h6-25H,5,26-28H2,1-4H3
InChIKeySVVIBVLOTRRUNH-UHFFFAOYSA-N
MW668.79 g/mol
LogP9.56
Rot. Bonds11

About tert-butyl 5-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]indole-1-carboxylate

tert-butyl 5-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]indole-1-carboxylate (PubChem CID 71285136) has the molecular formula C42H40N2O6 and a molecular weight of 668.79 g/mol. Its IUPAC name is tert-butyl 5-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]indole-1-carboxylate
PubChem CID71285136
Molecular FormulaC42H40N2O6
Molecular Weight668.79 g/mol
Exact Mass668.29
IUPAC Nametert-butyl 5-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]indole-1-carboxylate
SMILESCCc1c(-c2ccc3c(ccn3C(=O)OC(C)(C)C)c2)nc(OCc2ccccc2)c(C(=O)OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C42H40N2O6/c1-5-34-37(33-21-22-35-32(25-33)23-24-44(35)41(46)50-42(2,3)4)43-39(48-27-30-17-11-7-12-18-30)36(38(34)47-26-29-15-9-6-10-16-29)40(45)49-28-31-19-13-8-14-20-31/h6-25H,5,26-28H2,1-4H3
InChIKeySVVIBVLOTRRUNH-UHFFFAOYSA-N
XLogP9.56
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.79
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]indole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 5-hydroxy-6-(1-methylindol-5-yl)-2,4-bis(phenylmethoxy)pyridine-3-carboxylate
CID 71284878
benzyl 6-[(2R,3R)-3-[benzyl(methyl)amino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylate
CID 71284324
benzyl 5-methyl-6-[2-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-2,4-bis(phenylmethoxy)pyridine-3-carboxylate;ethane
CID 144545750
benzyl 5-ethyl-6-(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)-2,4-bis(phenylmethoxy)pyridine-3-carboxylate
CID 123427505
1-O-benzyl 2-O-methyl (2R,3S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]pyrrolidine-1,2-dicarboxylate
CID 162405567
tert-butyl 4-methoxy-5-phenylmethoxyindole-1-carboxylate
CID 58020630
tert-butyl 5-hydroxyindole-1-carboxylate
CID 22596220
tert-butyl 5-(phenylmethoxycarbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 154465946
tert-butyl 5-(benzylcarbamoyl)indole-1-carboxylate
CID 164888188
tert-butyl 7-methyl-5-phenylmethoxyindole-1-carboxylate
CID 58021003
6-chloro-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylic acid
CID 159161134
tert-butyl 5-anilinoindole-1-carboxylate
CID 121362687

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]indole-1-carboxylate (CID 71285136) is tert-butyl 5-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]indole-1-carboxylate is CCc1c(-c2ccc3c(ccn3C(=O)OC(C)(C)C)c2)nc(OCc2ccccc2)c(C(=O)OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of tert-butyl 5-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]indole-1-carboxylate?
The InChIKey is SVVIBVLOTRRUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2O6/c1-5-34-37(33-21-22-35-32(25-33)23-24-44(35)41(46)50-42(2,3)4)43-39(48-27-30-17-11-7-12-18-30)36(38(34)47-26-29-15-9-6-10-16-29)40(45)49-28-31-19-13-8-14-20-31/h6-25H,5,26-28H2,1-4H3.
What are the key properties of tert-butyl 5-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]indole-1-carboxylate?
tert-butyl 5-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]indole-1-carboxylate has a molecular weight of 668.79 g/mol, XLogP of 9.56, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]indole-1-carboxylate is sourced from PubChem (CID 71285136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).