tert-butyl 5-methyl-2-[4-[5-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]indole-1-carboxylate

C34H34N4O5 — CID 77449218

IUPACtert-butyl 5-methyl-2-[4-[5-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]indole-1-carboxylate
SMILESCc1ccc2c(c1)cc(-c1ccc(-c3nnc(C4CCCN4C(=O)OCc4ccccc4)o3)cc1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C34H34N4O5/c1-22-12-17-27-26(19-22)20-29(38(27)33(40)43-34(2,3)4)24-13-15-25(16-14-24)30-35-36-31(42-30)28-11-8-18-37(28)32(39)41-21-23-9-6-5-7-10-23/h5-7,9-10,12-17,19-20,28H,8,11,18,21H2,1-4H3
InChIKeyFYSUSGGKZWELAU-UHFFFAOYSA-N
MW578.67 g/mol
LogP7.92
Rot. Bonds5

About tert-butyl 5-methyl-2-[4-[5-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]indole-1-carboxylate

tert-butyl 5-methyl-2-[4-[5-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]indole-1-carboxylate (PubChem CID 77449218) has the molecular formula C34H34N4O5 and a molecular weight of 578.67 g/mol. Its IUPAC name is tert-butyl 5-methyl-2-[4-[5-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-2-[4-[5-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]indole-1-carboxylate
PubChem CID77449218
Molecular FormulaC34H34N4O5
Molecular Weight578.67 g/mol
Exact Mass578.25
IUPAC Nametert-butyl 5-methyl-2-[4-[5-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]indole-1-carboxylate
SMILESCc1ccc2c(c1)cc(-c1ccc(-c3nnc(C4CCCN4C(=O)OCc4ccccc4)o3)cc1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C34H34N4O5/c1-22-12-17-27-26(19-22)20-29(38(27)33(40)43-34(2,3)4)24-13-15-25(16-14-24)30-35-36-31(42-30)28-11-8-18-37(28)32(39)41-21-23-9-6-5-7-10-23/h5-7,9-10,12-17,19-20,28H,8,11,18,21H2,1-4H3
InChIKeyFYSUSGGKZWELAU-UHFFFAOYSA-N
XLogP7.92
TPSA99.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 2-[5-(3-phenylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 130454621
tert-butyl 2-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 130454520
5-methyl-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3-oxazole-4-carboxylic acid
CID 85274193
benzyl (2S)-2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 129126731
benzyl (2S)-2-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 59548510
tert-butyl (2S)-2-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 166545118
tert-butyl 2-[5-[3-bromo-1-(oxan-2-yl)indazol-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 121378233
benzyl (2S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 57196602
tert-butyl (2R)-2-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 2044579
tert-butyl (2S)-2-(5-amino-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
CID 97057062
benzyl (3S)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-oxo-1,2-oxazolidine-2-carboxylate
CID 139047533
tert-butyl (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 166545251

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-2-[4-[5-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-methyl-2-[4-[5-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]indole-1-carboxylate (CID 77449218) is tert-butyl 5-methyl-2-[4-[5-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-2-[4-[5-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-2-[4-[5-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]indole-1-carboxylate is Cc1ccc2c(c1)cc(-c1ccc(-c3nnc(C4CCCN4C(=O)OCc4ccccc4)o3)cc1)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-methyl-2-[4-[5-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]indole-1-carboxylate?
The InChIKey is FYSUSGGKZWELAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O5/c1-22-12-17-27-26(19-22)20-29(38(27)33(40)43-34(2,3)4)24-13-15-25(16-14-24)30-35-36-31(42-30)28-11-8-18-37(28)32(39)41-21-23-9-6-5-7-10-23/h5-7,9-10,12-17,19-20,28H,8,11,18,21H2,1-4H3.
What are the key properties of tert-butyl 5-methyl-2-[4-[5-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]indole-1-carboxylate?
tert-butyl 5-methyl-2-[4-[5-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]indole-1-carboxylate has a molecular weight of 578.67 g/mol, XLogP of 7.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-2-[4-[5-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]indole-1-carboxylate is sourced from PubChem (CID 77449218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).