benzyl N-[2-(4,7-dioxo-1H-indol-3-yl)ethyl]carbamate

C18H16N2O4 — CID 24825244

IUPACbenzyl N-[2-(4,7-dioxo-1H-indol-3-yl)ethyl]carbamate
SMILESO=C(NCCc1c[nH]c2c1C(=O)C=CC2=O)OCc1ccccc1
InChIInChI=1S/C18H16N2O4/c21-14-6-7-15(22)17-16(14)13(10-20-17)8-9-19-18(23)24-11-12-4-2-1-3-5-12/h1-7,10,20H,8-9,11H2,(H,19,23)
InChIKeyXAKWNCMQHQVHOB-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.42
Rot. Bonds5

About benzyl N-[2-(4,7-dioxo-1H-indol-3-yl)ethyl]carbamate

benzyl N-[2-(4,7-dioxo-1H-indol-3-yl)ethyl]carbamate (PubChem CID 24825244) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is benzyl N-[2-(4,7-dioxo-1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(4,7-dioxo-1H-indol-3-yl)ethyl]carbamate
PubChem CID24825244
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Namebenzyl N-[2-(4,7-dioxo-1H-indol-3-yl)ethyl]carbamate
SMILESO=C(NCCc1c[nH]c2c1C(=O)C=CC2=O)OCc1ccccc1
InChIInChI=1S/C18H16N2O4/c21-14-6-7-15(22)17-16(14)13(10-20-17)8-9-19-18(23)24-11-12-4-2-1-3-5-12/h1-7,10,20H,8-9,11H2,(H,19,23)
InChIKeyXAKWNCMQHQVHOB-UHFFFAOYSA-N
XLogP2.42
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(4,7-dioxo-1H-indol-3-yl)ethyl]carbamate?
The IUPAC name of benzyl N-[2-(4,7-dioxo-1H-indol-3-yl)ethyl]carbamate (CID 24825244) is benzyl N-[2-(4,7-dioxo-1H-indol-3-yl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(4,7-dioxo-1H-indol-3-yl)ethyl]carbamate?
The canonical SMILES for benzyl N-[2-(4,7-dioxo-1H-indol-3-yl)ethyl]carbamate is O=C(NCCc1c[nH]c2c1C(=O)C=CC2=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(4,7-dioxo-1H-indol-3-yl)ethyl]carbamate?
The InChIKey is XAKWNCMQHQVHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-14-6-7-15(22)17-16(14)13(10-20-17)8-9-19-18(23)24-11-12-4-2-1-3-5-12/h1-7,10,20H,8-9,11H2,(H,19,23).
What are the key properties of benzyl N-[2-(4,7-dioxo-1H-indol-3-yl)ethyl]carbamate?
benzyl N-[2-(4,7-dioxo-1H-indol-3-yl)ethyl]carbamate has a molecular weight of 324.34 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(4,7-dioxo-1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 24825244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).