N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide

C22H25N3O3 — CID 89387656

IUPACN-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide
SMILESCC(C)(C)OC(=O)NCC(c1c[nH]c2ccccc12)/[N+]([O-])=C\c1ccccc1
InChIInChI=1S/C22H25N3O3/c1-22(2,3)28-21(26)24-14-20(25(27)15-16-9-5-4-6-10-16)18-13-23-19-12-8-7-11-17(18)19/h4-13,15,20,23H,14H2,1-3H3,(H,24,26)/b25-15+
InChIKeyZDWRTCZKNIWYBQ-MFKUBSTISA-N
MW379.46 g/mol
LogP4.36
Rot. Bonds5

About N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide

N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide (PubChem CID 89387656) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide.

Molecular Properties

Compound NameN-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide
PubChem CID89387656
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide
SMILESCC(C)(C)OC(=O)NCC(c1c[nH]c2ccccc12)/[N+]([O-])=C\c1ccccc1
InChIInChI=1S/C22H25N3O3/c1-22(2,3)28-21(26)24-14-20(25(27)15-16-9-5-4-6-10-16)18-13-23-19-12-8-7-11-17(18)19/h4-13,15,20,23H,14H2,1-3H3,(H,24,26)/b25-15+
InChIKeyZDWRTCZKNIWYBQ-MFKUBSTISA-N
XLogP4.36
TPSA80.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(6-iodo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide
CID 89387594
N-[1-(6-iodo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide
CID 89387597
tert-butyl N-[(1S)-1-(1H-indol-3-yl)ethyl]carbamate
CID 102157867
tert-butyl N-[4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]carbamate
CID 55405860
4-bromo-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
CID 57047711
2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
CID 54016273
4-acetyloxy-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
CID 57211458
(4S)-4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid
CID 67604822
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylpropanoic acid
CID 75365708
(4R)-4-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid
CID 67604606
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
N-[1-(5-bromo-1H-indol-3-yl)propyl]-1-phenylmethanimine oxide
CID 59362323

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide?
The IUPAC name of N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide (CID 89387656) is N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide.
What is the SMILES notation for N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide?
The canonical SMILES for N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide is CC(C)(C)OC(=O)NCC(c1c[nH]c2ccccc12)/[N+]([O-])=C\c1ccccc1.
What is the InChIKey of N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide?
The InChIKey is ZDWRTCZKNIWYBQ-MFKUBSTISA-N. The full InChI is InChI=1S/C22H25N3O3/c1-22(2,3)28-21(26)24-14-20(25(27)15-16-9-5-4-6-10-16)18-13-23-19-12-8-7-11-17(18)19/h4-13,15,20,23H,14H2,1-3H3,(H,24,26)/b25-15+.
What are the key properties of N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide?
N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide has a molecular weight of 379.46 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide is sourced from PubChem (CID 89387656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).