methyl 2-(benzhydrylideneamino)-3-(1-methylindol-3-yl)propanoate

C26H24N2O2 — CID 14730475

IUPACmethyl 2-(benzhydrylideneamino)-3-(1-methylindol-3-yl)propanoate
SMILESCOC(=O)C(Cc1cn(C)c2ccccc12)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24N2O2/c1-28-18-21(22-15-9-10-16-24(22)28)17-23(26(29)30-2)27-25(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-16,18,23H,17H2,1-2H3
InChIKeyHJOFCUKZHPUNEO-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.80
Rot. Bonds6

About methyl 2-(benzhydrylideneamino)-3-(1-methylindol-3-yl)propanoate

methyl 2-(benzhydrylideneamino)-3-(1-methylindol-3-yl)propanoate (PubChem CID 14730475) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 2-(benzhydrylideneamino)-3-(1-methylindol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(benzhydrylideneamino)-3-(1-methylindol-3-yl)propanoate
PubChem CID14730475
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Namemethyl 2-(benzhydrylideneamino)-3-(1-methylindol-3-yl)propanoate
SMILESCOC(=O)C(Cc1cn(C)c2ccccc12)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24N2O2/c1-28-18-21(22-15-9-10-16-24(22)28)17-23(26(29)30-2)27-25(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-16,18,23H,17H2,1-2H3
InChIKeyHJOFCUKZHPUNEO-UHFFFAOYSA-N
XLogP4.80
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(benzhydrylideneamino)-3-(2-chlorophenyl)propanoate
CID 10091032
methyl 2-formyl-3-(1-methylindol-3-yl)propanoate
CID 123858693
(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
methyl 2-(2,5-dioxopyrrol-1-yl)-3-(1-methylindol-3-yl)propanoate
CID 162397715
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid
CID 155104980
3-amino-4-(1-methylindol-3-yl)butanoic acid
CID 53487335
fermium;(2S)-3-(1-methylindol-3-yl)-2-(oxomethylamino)propanoic acid
CID 168915547
(2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 126483278
propan-2-yl 2-amino-3-(1-methylindol-3-yl)propanoate
CID 146400957
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
CID 95466654
(2R)-2-[(2-aminoacetyl)amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483330

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzhydrylideneamino)-3-(1-methylindol-3-yl)propanoate?
The IUPAC name of methyl 2-(benzhydrylideneamino)-3-(1-methylindol-3-yl)propanoate (CID 14730475) is methyl 2-(benzhydrylideneamino)-3-(1-methylindol-3-yl)propanoate.
What is the SMILES notation for methyl 2-(benzhydrylideneamino)-3-(1-methylindol-3-yl)propanoate?
The canonical SMILES for methyl 2-(benzhydrylideneamino)-3-(1-methylindol-3-yl)propanoate is COC(=O)C(Cc1cn(C)c2ccccc12)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-(benzhydrylideneamino)-3-(1-methylindol-3-yl)propanoate?
The InChIKey is HJOFCUKZHPUNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-28-18-21(22-15-9-10-16-24(22)28)17-23(26(29)30-2)27-25(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-16,18,23H,17H2,1-2H3.
What are the key properties of methyl 2-(benzhydrylideneamino)-3-(1-methylindol-3-yl)propanoate?
methyl 2-(benzhydrylideneamino)-3-(1-methylindol-3-yl)propanoate has a molecular weight of 396.49 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzhydrylideneamino)-3-(1-methylindol-3-yl)propanoate is sourced from PubChem (CID 14730475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).