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

C30H32N3O6P — CID 170173547

IUPACdibenzyl [3-[2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-1H-indol-5-yl] phosphate
SMILESO=C(CN1CCCC1=O)NCCc1c[nH]c2ccc(OP(=O)(OCc3ccccc3)OCc3ccccc3)cc12
InChIInChI=1S/C30H32N3O6P/c34-29(20-33-17-7-12-30(33)35)31-16-15-25-19-32-28-14-13-26(18-27(25)28)39-40(36,37-21-23-8-3-1-4-9-23)38-22-24-10-5-2-6-11-24/h1-6,8-11,13-14,18-19,32H,7,12,15-17,20-22H2,(H,31,34)
InChIKeyAVGAVYONILEEJK-UHFFFAOYSA-N
MW561.58 g/mol
LogP5.37
Rot. Bonds13

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

dibenzyl [3-[2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-1H-indol-5-yl] phosphate (PubChem CID 170173547) has the molecular formula C30H32N3O6P and a molecular weight of 561.58 g/mol. Its IUPAC name is dibenzyl [3-[2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-1H-indol-5-yl] phosphate.

Molecular Properties

Compound Namedibenzyl [3-[2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-1H-indol-5-yl] phosphate
PubChem CID170173547
Molecular FormulaC30H32N3O6P
Molecular Weight561.58 g/mol
Exact Mass561.20
IUPAC Namedibenzyl [3-[2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-1H-indol-5-yl] phosphate
SMILESO=C(CN1CCCC1=O)NCCc1c[nH]c2ccc(OP(=O)(OCc3ccccc3)OCc3ccccc3)cc12
InChIInChI=1S/C30H32N3O6P/c34-29(20-33-17-7-12-30(33)35)31-16-15-25-19-32-28-14-13-26(18-27(25)28)39-40(36,37-21-23-8-3-1-4-9-23)38-22-24-10-5-2-6-11-24/h1-6,8-11,13-14,18-19,32H,7,12,15-17,20-22H2,(H,31,34)
InChIKeyAVGAVYONILEEJK-UHFFFAOYSA-N
XLogP5.37
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.58
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl [3-[2-[(2-oxopiperidine-3-carbonyl)amino]ethyl]-1H-indol-5-yl] phosphate
CID 170173353
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)butanamide
CID 131889099
2-(2-oxopyrrolidin-1-yl)-N-[(3-phenylmethoxyphenyl)methyl]acetamide
CID 129367971
2-(2-oxopiperidin-1-yl)-N-[(4-phenylmethoxyphenyl)methyl]acetamide
CID 78863989
[3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] azetidine-1-carboxylate
CID 172737766
1-ethyl-5-methoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(2-oxopyrrolidin-1-yl)indole-2-carboxamide
CID 20915976
benzyl N-[2-[5-(propan-2-ylcarbamoyl)-1H-indol-3-yl]ethyl]carbamate
CID 131712085
N-[2-(1H-indol-3-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 27644488
N-methyl-2-(5-phenylmethoxy-1H-indol-3-yl)ethanamine;oxalic acid
CID 25021298
N-(2-naphthalen-1-ylethyl)-2-(2-oxopiperidin-1-yl)acetamide
CID 78865136
benzyl N-[2-(5-sulfooxy-1H-indol-3-yl)ethyl]carbamate
CID 71313888
5-methyl-N-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]-2-propan-2-ylbenzamide
CID 70697319

Frequently Asked Questions

What is the IUPAC name of dibenzyl [3-[2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-1H-indol-5-yl] phosphate?
The IUPAC name of dibenzyl [3-[2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-1H-indol-5-yl] phosphate (CID 170173547) is dibenzyl [3-[2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-1H-indol-5-yl] phosphate.
What is the SMILES notation for dibenzyl [3-[2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-1H-indol-5-yl] phosphate?
The canonical SMILES for dibenzyl [3-[2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-1H-indol-5-yl] phosphate is O=C(CN1CCCC1=O)NCCc1c[nH]c2ccc(OP(=O)(OCc3ccccc3)OCc3ccccc3)cc12.
What is the InChIKey of dibenzyl [3-[2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-1H-indol-5-yl] phosphate?
The InChIKey is AVGAVYONILEEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N3O6P/c34-29(20-33-17-7-12-30(33)35)31-16-15-25-19-32-28-14-13-26(18-27(25)28)39-40(36,37-21-23-8-3-1-4-9-23)38-22-24-10-5-2-6-11-24/h1-6,8-11,13-14,18-19,32H,7,12,15-17,20-22H2,(H,31,34).
What are the key properties of dibenzyl [3-[2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-1H-indol-5-yl] phosphate?
dibenzyl [3-[2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-1H-indol-5-yl] phosphate has a molecular weight of 561.58 g/mol, XLogP of 5.37, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [3-[2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-1H-indol-5-yl] phosphate is sourced from PubChem (CID 170173547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).