tert-butyl 1-[[3-methyl-4-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate

C29H34N4O3 — CID 90356322

IUPACtert-butyl 1-[[3-methyl-4-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate
SMILESCc1cc(CN2CC(C(=O)OC(C)(C)C)C2)ccc1-c1noc(-c2ccc3c(ccn3C(C)C)c2)n1
InChIInChI=1S/C29H34N4O3/c1-18(2)33-12-11-21-14-22(8-10-25(21)33)27-30-26(31-36-27)24-9-7-20(13-19(24)3)15-32-16-23(17-32)28(34)35-29(4,5)6/h7-14,18,23H,15-17H2,1-6H3
InChIKeyQAMXYLDUKHJSSC-UHFFFAOYSA-N
MW486.62 g/mol
LogP6.02
Rot. Bonds6

About tert-butyl 1-[[3-methyl-4-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate

tert-butyl 1-[[3-methyl-4-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate (PubChem CID 90356322) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is tert-butyl 1-[[3-methyl-4-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[3-methyl-4-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate
PubChem CID90356322
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Nametert-butyl 1-[[3-methyl-4-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate
SMILESCc1cc(CN2CC(C(=O)OC(C)(C)C)C2)ccc1-c1noc(-c2ccc3c(ccn3C(C)C)c2)n1
InChIInChI=1S/C29H34N4O3/c1-18(2)33-12-11-21-14-22(8-10-25(21)33)27-30-26(31-36-27)24-9-7-20(13-19(24)3)15-32-16-23(17-32)28(34)35-29(4,5)6/h7-14,18,23H,15-17H2,1-6H3
InChIKeyQAMXYLDUKHJSSC-UHFFFAOYSA-N
XLogP6.02
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[3-methyl-4-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate?
The IUPAC name of tert-butyl 1-[[3-methyl-4-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate (CID 90356322) is tert-butyl 1-[[3-methyl-4-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[[3-methyl-4-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate?
The canonical SMILES for tert-butyl 1-[[3-methyl-4-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate is Cc1cc(CN2CC(C(=O)OC(C)(C)C)C2)ccc1-c1noc(-c2ccc3c(ccn3C(C)C)c2)n1.
What is the InChIKey of tert-butyl 1-[[3-methyl-4-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate?
The InChIKey is QAMXYLDUKHJSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-18(2)33-12-11-21-14-22(8-10-25(21)33)27-30-26(31-36-27)24-9-7-20(13-19(24)3)15-32-16-23(17-32)28(34)35-29(4,5)6/h7-14,18,23H,15-17H2,1-6H3.
What are the key properties of tert-butyl 1-[[3-methyl-4-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate?
tert-butyl 1-[[3-methyl-4-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate has a molecular weight of 486.62 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[3-methyl-4-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 90356322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).