benzyl 4-[[5-(1,3-diiminopropan-2-yl)-2,3-dihydroindol-1-yl]methyl]piperidine-1-carboxylate

C25H30N4O2 — CID 123635183

IUPACbenzyl 4-[[5-(1,3-diiminopropan-2-yl)-2,3-dihydroindol-1-yl]methyl]piperidine-1-carboxylate
SMILES[H]/N=C/C(/C=N/[H])c1ccc2c(c1)CCN2CC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H30N4O2/c26-15-23(16-27)21-6-7-24-22(14-21)10-13-29(24)17-19-8-11-28(12-9-19)25(30)31-18-20-4-2-1-3-5-20/h1-7,14-16,19,23,26-27H,8-13,17-18H2/b26-15+,27-16+
InChIKeySLAZQNGAPUMNGQ-JQMRRPHZSA-N
MW418.54 g/mol
LogP4.48
Rot. Bonds7

About benzyl 4-[[5-(1,3-diiminopropan-2-yl)-2,3-dihydroindol-1-yl]methyl]piperidine-1-carboxylate

benzyl 4-[[5-(1,3-diiminopropan-2-yl)-2,3-dihydroindol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 123635183) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is benzyl 4-[[5-(1,3-diiminopropan-2-yl)-2,3-dihydroindol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[5-(1,3-diiminopropan-2-yl)-2,3-dihydroindol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID123635183
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Namebenzyl 4-[[5-(1,3-diiminopropan-2-yl)-2,3-dihydroindol-1-yl]methyl]piperidine-1-carboxylate
SMILES[H]/N=C/C(/C=N/[H])c1ccc2c(c1)CCN2CC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H30N4O2/c26-15-23(16-27)21-6-7-24-22(14-21)10-13-29(24)17-19-8-11-28(12-9-19)25(30)31-18-20-4-2-1-3-5-20/h1-7,14-16,19,23,26-27H,8-13,17-18H2/b26-15+,27-16+
InChIKeySLAZQNGAPUMNGQ-JQMRRPHZSA-N
XLogP4.48
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 4-[[5-(1,3-diiminopropan-2-yl)-2,3-dihydroindol-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl 4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]piperidine-1-carboxylate
CID 118355004
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid
CID 167720546
benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate
CID 18969275
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536
benzyl 4-[(2-oxo-4H-1,3-oxazin-3-yl)methyl]piperidine-1-carboxylate
CID 162374875
(2R)-2-amino-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 119861404
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl 4-[(2R)-2-amino-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 155904176
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[5-(1,3-diiminopropan-2-yl)-2,3-dihydroindol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[5-(1,3-diiminopropan-2-yl)-2,3-dihydroindol-1-yl]methyl]piperidine-1-carboxylate (CID 123635183) is benzyl 4-[[5-(1,3-diiminopropan-2-yl)-2,3-dihydroindol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[5-(1,3-diiminopropan-2-yl)-2,3-dihydroindol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[5-(1,3-diiminopropan-2-yl)-2,3-dihydroindol-1-yl]methyl]piperidine-1-carboxylate is [H]/N=C/C(/C=N/[H])c1ccc2c(c1)CCN2CC1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[[5-(1,3-diiminopropan-2-yl)-2,3-dihydroindol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is SLAZQNGAPUMNGQ-JQMRRPHZSA-N. The full InChI is InChI=1S/C25H30N4O2/c26-15-23(16-27)21-6-7-24-22(14-21)10-13-29(24)17-19-8-11-28(12-9-19)25(30)31-18-20-4-2-1-3-5-20/h1-7,14-16,19,23,26-27H,8-13,17-18H2/b26-15+,27-16+.
What are the key properties of benzyl 4-[[5-(1,3-diiminopropan-2-yl)-2,3-dihydroindol-1-yl]methyl]piperidine-1-carboxylate?
benzyl 4-[[5-(1,3-diiminopropan-2-yl)-2,3-dihydroindol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[5-(1,3-diiminopropan-2-yl)-2,3-dihydroindol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 123635183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).