benzyl N-[2-(4-iodo-1H-indol-3-yl)-2-oxoethyl]carbamate

C18H15IN2O3 — CID 11102117

IUPACbenzyl N-[2-(4-iodo-1H-indol-3-yl)-2-oxoethyl]carbamate
SMILESO=C(NCC(=O)c1c[nH]c2cccc(I)c12)OCc1ccccc1
InChIInChI=1S/C18H15IN2O3/c19-14-7-4-8-15-17(14)13(9-20-15)16(22)10-21-18(23)24-11-12-5-2-1-3-6-12/h1-9,20H,10-11H2,(H,21,23)
InChIKeyYXVBGMXVAYFIFO-UHFFFAOYSA-N
MW434.23 g/mol
LogP3.88
Rot. Bonds5

About benzyl N-[2-(4-iodo-1H-indol-3-yl)-2-oxoethyl]carbamate

benzyl N-[2-(4-iodo-1H-indol-3-yl)-2-oxoethyl]carbamate (PubChem CID 11102117) has the molecular formula C18H15IN2O3 and a molecular weight of 434.23 g/mol. Its IUPAC name is benzyl N-[2-(4-iodo-1H-indol-3-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(4-iodo-1H-indol-3-yl)-2-oxoethyl]carbamate
PubChem CID11102117
Molecular FormulaC18H15IN2O3
Molecular Weight434.23 g/mol
Exact Mass434.01
IUPAC Namebenzyl N-[2-(4-iodo-1H-indol-3-yl)-2-oxoethyl]carbamate
SMILESO=C(NCC(=O)c1c[nH]c2cccc(I)c12)OCc1ccccc1
InChIInChI=1S/C18H15IN2O3/c19-14-7-4-8-15-17(14)13(9-20-15)16(22)10-21-18(23)24-11-12-5-2-1-3-6-12/h1-9,20H,10-11H2,(H,21,23)
InChIKeyYXVBGMXVAYFIFO-UHFFFAOYSA-N
XLogP3.88
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.23
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(4-iodo-1H-indol-3-yl)-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-(4-iodo-1H-indol-3-yl)-2-oxoethyl]carbamate (CID 11102117) is benzyl N-[2-(4-iodo-1H-indol-3-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(4-iodo-1H-indol-3-yl)-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-(4-iodo-1H-indol-3-yl)-2-oxoethyl]carbamate is O=C(NCC(=O)c1c[nH]c2cccc(I)c12)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(4-iodo-1H-indol-3-yl)-2-oxoethyl]carbamate?
The InChIKey is YXVBGMXVAYFIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IN2O3/c19-14-7-4-8-15-17(14)13(9-20-15)16(22)10-21-18(23)24-11-12-5-2-1-3-6-12/h1-9,20H,10-11H2,(H,21,23).
What are the key properties of benzyl N-[2-(4-iodo-1H-indol-3-yl)-2-oxoethyl]carbamate?
benzyl N-[2-(4-iodo-1H-indol-3-yl)-2-oxoethyl]carbamate has a molecular weight of 434.23 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(4-iodo-1H-indol-3-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 11102117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).