tert-butyl N-[1-[[5-chloro-4-[(E)-2-cyanoethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate

C24H25ClN4O3 — CID 20744882

IUPACtert-butyl N-[1-[[5-chloro-4-[(E)-2-cyanoethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(COc1cncc(Cl)c1/C=C/C#N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H25ClN4O3/c1-24(2,3)32-23(30)29-17(11-16-12-28-21-9-5-4-7-18(16)21)15-31-22-14-27-13-20(25)19(22)8-6-10-26/h4-9,12-14,17,28H,11,15H2,1-3H3,(H,29,30)/b8-6+
InChIKeyLZQXQDAIEDNBIR-SOFGYWHQSA-N
MW452.94 g/mol
LogP5.27
Rot. Bonds7

About tert-butyl N-[1-[[5-chloro-4-[(E)-2-cyanoethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate

tert-butyl N-[1-[[5-chloro-4-[(E)-2-cyanoethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate (PubChem CID 20744882) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is tert-butyl N-[1-[[5-chloro-4-[(E)-2-cyanoethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[5-chloro-4-[(E)-2-cyanoethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate
PubChem CID20744882
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Nametert-butyl N-[1-[[5-chloro-4-[(E)-2-cyanoethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(COc1cncc(Cl)c1/C=C/C#N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H25ClN4O3/c1-24(2,3)32-23(30)29-17(11-16-12-28-21-9-5-4-7-18(16)21)15-31-22-14-27-13-20(25)19(22)8-6-10-26/h4-9,12-14,17,28H,11,15H2,1-3H3,(H,29,30)/b8-6+
InChIKeyLZQXQDAIEDNBIR-SOFGYWHQSA-N
XLogP5.27
TPSA100.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.94
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
tert-butyl N-[5-bromo-6-chloro-3-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate
CID 143774862
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium
CID 142070934
(3S)-4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7010027
tert-butyl N-[6-chloro-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 89199186
tert-butyl N-[(2R)-1-phenyl-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propan-2-yl]carbamate
CID 151101913
tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylethenyl)-3-pyridinyl]amino]propan-2-yl]carbamate
CID 91192352
prop-2-enyl N-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 140937778
tert-butyl N-[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate
CID 91205432
tert-butyl N-[1-(4-cyanophenyl)-2-(1H-indol-3-yl)ethyl]carbamate
CID 146168165

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[5-chloro-4-[(E)-2-cyanoethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[5-chloro-4-[(E)-2-cyanoethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate (CID 20744882) is tert-butyl N-[1-[[5-chloro-4-[(E)-2-cyanoethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[5-chloro-4-[(E)-2-cyanoethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[5-chloro-4-[(E)-2-cyanoethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(COc1cncc(Cl)c1/C=C/C#N)Cc1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl N-[1-[[5-chloro-4-[(E)-2-cyanoethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate?
The InChIKey is LZQXQDAIEDNBIR-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-24(2,3)32-23(30)29-17(11-16-12-28-21-9-5-4-7-18(16)21)15-31-22-14-27-13-20(25)19(22)8-6-10-26/h4-9,12-14,17,28H,11,15H2,1-3H3,(H,29,30)/b8-6+.
What are the key properties of tert-butyl N-[1-[[5-chloro-4-[(E)-2-cyanoethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate?
tert-butyl N-[1-[[5-chloro-4-[(E)-2-cyanoethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate has a molecular weight of 452.94 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[5-chloro-4-[(E)-2-cyanoethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate is sourced from PubChem (CID 20744882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).