dibenzyl [3-[2-[(2-oxopiperidine-3-carbonyl)amino]ethyl]-1H-indol-5-yl] phosphate

C30H32N3O6P — CID 170173353

IUPACdibenzyl [3-[2-[(2-oxopiperidine-3-carbonyl)amino]ethyl]-1H-indol-5-yl] phosphate
SMILESO=C1NCCCC1C(=O)NCCc1c[nH]c2ccc(OP(=O)(OCc3ccccc3)OCc3ccccc3)cc12
InChIInChI=1S/C30H32N3O6P/c34-29-26(12-7-16-31-29)30(35)32-17-15-24-19-33-28-14-13-25(18-27(24)28)39-40(36,37-20-22-8-3-1-4-9-22)38-21-23-10-5-2-6-11-23/h1-6,8-11,13-14,18-19,26,33H,7,12,15-17,20-21H2,(H,31,34)(H,32,35)
InChIKeyCDZCGXPPCWFYBI-UHFFFAOYSA-N
MW561.58 g/mol
LogP5.27
Rot. Bonds12

About dibenzyl [3-[2-[(2-oxopiperidine-3-carbonyl)amino]ethyl]-1H-indol-5-yl] phosphate

dibenzyl [3-[2-[(2-oxopiperidine-3-carbonyl)amino]ethyl]-1H-indol-5-yl] phosphate (PubChem CID 170173353) has the molecular formula C30H32N3O6P and a molecular weight of 561.58 g/mol. Its IUPAC name is dibenzyl [3-[2-[(2-oxopiperidine-3-carbonyl)amino]ethyl]-1H-indol-5-yl] phosphate.

Molecular Properties

Compound Namedibenzyl [3-[2-[(2-oxopiperidine-3-carbonyl)amino]ethyl]-1H-indol-5-yl] phosphate
PubChem CID170173353
Molecular FormulaC30H32N3O6P
Molecular Weight561.58 g/mol
Exact Mass561.20
IUPAC Namedibenzyl [3-[2-[(2-oxopiperidine-3-carbonyl)amino]ethyl]-1H-indol-5-yl] phosphate
SMILESO=C1NCCCC1C(=O)NCCc1c[nH]c2ccc(OP(=O)(OCc3ccccc3)OCc3ccccc3)cc12
InChIInChI=1S/C30H32N3O6P/c34-29-26(12-7-16-31-29)30(35)32-17-15-24-19-33-28-14-13-25(18-27(24)28)39-40(36,37-20-22-8-3-1-4-9-22)38-21-23-10-5-2-6-11-23/h1-6,8-11,13-14,18-19,26,33H,7,12,15-17,20-21H2,(H,31,34)(H,32,35)
InChIKeyCDZCGXPPCWFYBI-UHFFFAOYSA-N
XLogP5.27
TPSA118.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.58
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibenzyl [3-[2-[(2-oxopiperidine-3-carbonyl)amino]ethyl]-1H-indol-5-yl] phosphate?
The IUPAC name of dibenzyl [3-[2-[(2-oxopiperidine-3-carbonyl)amino]ethyl]-1H-indol-5-yl] phosphate (CID 170173353) is dibenzyl [3-[2-[(2-oxopiperidine-3-carbonyl)amino]ethyl]-1H-indol-5-yl] phosphate.
What is the SMILES notation for dibenzyl [3-[2-[(2-oxopiperidine-3-carbonyl)amino]ethyl]-1H-indol-5-yl] phosphate?
The canonical SMILES for dibenzyl [3-[2-[(2-oxopiperidine-3-carbonyl)amino]ethyl]-1H-indol-5-yl] phosphate is O=C1NCCCC1C(=O)NCCc1c[nH]c2ccc(OP(=O)(OCc3ccccc3)OCc3ccccc3)cc12.
What is the InChIKey of dibenzyl [3-[2-[(2-oxopiperidine-3-carbonyl)amino]ethyl]-1H-indol-5-yl] phosphate?
The InChIKey is CDZCGXPPCWFYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N3O6P/c34-29-26(12-7-16-31-29)30(35)32-17-15-24-19-33-28-14-13-25(18-27(24)28)39-40(36,37-20-22-8-3-1-4-9-22)38-21-23-10-5-2-6-11-23/h1-6,8-11,13-14,18-19,26,33H,7,12,15-17,20-21H2,(H,31,34)(H,32,35).
What are the key properties of dibenzyl [3-[2-[(2-oxopiperidine-3-carbonyl)amino]ethyl]-1H-indol-5-yl] phosphate?
dibenzyl [3-[2-[(2-oxopiperidine-3-carbonyl)amino]ethyl]-1H-indol-5-yl] phosphate has a molecular weight of 561.58 g/mol, XLogP of 5.27, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [3-[2-[(2-oxopiperidine-3-carbonyl)amino]ethyl]-1H-indol-5-yl] phosphate is sourced from PubChem (CID 170173353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).