tert-butyl N-[[4-[3-chloro-5-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)indol-1-yl]phenyl]methyl]carbamate

C23H22ClFN4O3 — CID 67517157

IUPACtert-butyl N-[[4-[3-chloro-5-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)indol-1-yl]phenyl]methyl]carbamate
SMILESCc1nnc(-c2c(Cl)c3cc(F)ccc3n2-c2ccc(CNC(=O)OC(C)(C)C)cc2)o1
InChIInChI=1S/C23H22ClFN4O3/c1-13-27-28-21(31-13)20-19(24)17-11-15(25)7-10-18(17)29(20)16-8-5-14(6-9-16)12-26-22(30)32-23(2,3)4/h5-11H,12H2,1-4H3,(H,26,30)
InChIKeyOWUNMIVRCZUTAP-UHFFFAOYSA-N
MW456.91 g/mol
LogP5.81
Rot. Bonds4

About tert-butyl N-[[4-[3-chloro-5-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)indol-1-yl]phenyl]methyl]carbamate

tert-butyl N-[[4-[3-chloro-5-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)indol-1-yl]phenyl]methyl]carbamate (PubChem CID 67517157) has the molecular formula C23H22ClFN4O3 and a molecular weight of 456.91 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-chloro-5-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)indol-1-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[3-chloro-5-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)indol-1-yl]phenyl]methyl]carbamate
PubChem CID67517157
Molecular FormulaC23H22ClFN4O3
Molecular Weight456.91 g/mol
Exact Mass456.14
IUPAC Nametert-butyl N-[[4-[3-chloro-5-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)indol-1-yl]phenyl]methyl]carbamate
SMILESCc1nnc(-c2c(Cl)c3cc(F)ccc3n2-c2ccc(CNC(=O)OC(C)(C)C)cc2)o1
InChIInChI=1S/C23H22ClFN4O3/c1-13-27-28-21(31-13)20-19(24)17-11-15(25)7-10-18(17)29(20)16-8-5-14(6-9-16)12-26-22(30)32-23(2,3)4/h5-11H,12H2,1-4H3,(H,26,30)
InChIKeyOWUNMIVRCZUTAP-UHFFFAOYSA-N
XLogP5.81
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.91
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[4-[3-chloro-5-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)indol-1-yl]phenyl]methyl]carbamate with MolForge

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Related Compounds

N-[1-[[4-[3-chloro-5-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]methylcarbamoyl]cyclopropyl]-5-methylpyrazine-2-carboxamide
CID 123157716
tert-butyl N-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]carbamate
CID 163257034
tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]carbamate
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tert-butyl N-[[4-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 9077789
N-[(4-fluorophenyl)methyl]-2-[6-(5-methyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetamide
CID 53032202
tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate;3-chloro-5-fluoro-1,2-benzoxazole
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tert-butyl N-[[4-[(2,4-difluorophenyl)carbamoyl]phenyl]methyl]carbamate
CID 9078733
tert-butyl N-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-chloro-5-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)indol-1-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[3-chloro-5-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)indol-1-yl]phenyl]methyl]carbamate (CID 67517157) is tert-butyl N-[[4-[3-chloro-5-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)indol-1-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[3-chloro-5-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)indol-1-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-chloro-5-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)indol-1-yl]phenyl]methyl]carbamate is Cc1nnc(-c2c(Cl)c3cc(F)ccc3n2-c2ccc(CNC(=O)OC(C)(C)C)cc2)o1.
What is the InChIKey of tert-butyl N-[[4-[3-chloro-5-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)indol-1-yl]phenyl]methyl]carbamate?
The InChIKey is OWUNMIVRCZUTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O3/c1-13-27-28-21(31-13)20-19(24)17-11-15(25)7-10-18(17)29(20)16-8-5-14(6-9-16)12-26-22(30)32-23(2,3)4/h5-11H,12H2,1-4H3,(H,26,30).
What are the key properties of tert-butyl N-[[4-[3-chloro-5-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)indol-1-yl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[3-chloro-5-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)indol-1-yl]phenyl]methyl]carbamate has a molecular weight of 456.91 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-chloro-5-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)indol-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 67517157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).