tert-butyl N-[[5-(3-fluorophenyl)-3-pyridinyl]methyl]-N-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]carbamate

C28H30FN3O3 — CID 11408905

IUPACtert-butyl N-[[5-(3-fluorophenyl)-3-pyridinyl]methyl]-N-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]carbamate
SMILESCc1cc2c(OCCN(Cc3cncc(-c4cccc(F)c4)c3)C(=O)OC(C)(C)C)cccc2[nH]1
InChIInChI=1S/C28H30FN3O3/c1-19-13-24-25(31-19)9-6-10-26(24)34-12-11-32(27(33)35-28(2,3)4)18-20-14-22(17-30-16-20)21-7-5-8-23(29)15-21/h5-10,13-17,31H,11-12,18H2,1-4H3
InChIKeyGGMRNPDHMNZMIT-UHFFFAOYSA-N
MW475.56 g/mol
LogP6.49
Rot. Bonds7

About tert-butyl N-[[5-(3-fluorophenyl)-3-pyridinyl]methyl]-N-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]carbamate

tert-butyl N-[[5-(3-fluorophenyl)-3-pyridinyl]methyl]-N-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]carbamate (PubChem CID 11408905) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is tert-butyl N-[[5-(3-fluorophenyl)-3-pyridinyl]methyl]-N-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(3-fluorophenyl)-3-pyridinyl]methyl]-N-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]carbamate
PubChem CID11408905
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Nametert-butyl N-[[5-(3-fluorophenyl)-3-pyridinyl]methyl]-N-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]carbamate
SMILESCc1cc2c(OCCN(Cc3cncc(-c4cccc(F)c4)c3)C(=O)OC(C)(C)C)cccc2[nH]1
InChIInChI=1S/C28H30FN3O3/c1-19-13-24-25(31-19)9-6-10-26(24)34-12-11-32(27(33)35-28(2,3)4)18-20-14-22(17-30-16-20)21-7-5-8-23(29)15-21/h5-10,13-17,31H,11-12,18H2,1-4H3
InChIKeyGGMRNPDHMNZMIT-UHFFFAOYSA-N
XLogP6.49
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(3-fluorophenyl)-3-pyridinyl]methyl]-N-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(3-fluorophenyl)-3-pyridinyl]methyl]-N-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]carbamate (CID 11408905) is tert-butyl N-[[5-(3-fluorophenyl)-3-pyridinyl]methyl]-N-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(3-fluorophenyl)-3-pyridinyl]methyl]-N-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(3-fluorophenyl)-3-pyridinyl]methyl]-N-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]carbamate is Cc1cc2c(OCCN(Cc3cncc(-c4cccc(F)c4)c3)C(=O)OC(C)(C)C)cccc2[nH]1.
What is the InChIKey of tert-butyl N-[[5-(3-fluorophenyl)-3-pyridinyl]methyl]-N-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]carbamate?
The InChIKey is GGMRNPDHMNZMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-19-13-24-25(31-19)9-6-10-26(24)34-12-11-32(27(33)35-28(2,3)4)18-20-14-22(17-30-16-20)21-7-5-8-23(29)15-21/h5-10,13-17,31H,11-12,18H2,1-4H3.
What are the key properties of tert-butyl N-[[5-(3-fluorophenyl)-3-pyridinyl]methyl]-N-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]carbamate?
tert-butyl N-[[5-(3-fluorophenyl)-3-pyridinyl]methyl]-N-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]carbamate has a molecular weight of 475.56 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(3-fluorophenyl)-3-pyridinyl]methyl]-N-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]carbamate is sourced from PubChem (CID 11408905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).