N-[2-(4-iodo-1H-indol-3-yl)ethyl]-4-methylaniline

C17H17IN2 — CID 70325355

IUPACN-[2-(4-iodo-1H-indol-3-yl)ethyl]-4-methylaniline
SMILESCc1ccc(NCCc2c[nH]c3cccc(I)c23)cc1
InChIInChI=1S/C17H17IN2/c1-12-5-7-14(8-6-12)19-10-9-13-11-20-16-4-2-3-15(18)17(13)16/h2-8,11,19-20H,9-10H2,1H3
InChIKeyHXFCIOZCDPZRJR-UHFFFAOYSA-N
MW376.24 g/mol
LogP4.74
Rot. Bonds4

About N-[2-(4-iodo-1H-indol-3-yl)ethyl]-4-methylaniline

N-[2-(4-iodo-1H-indol-3-yl)ethyl]-4-methylaniline (PubChem CID 70325355) has the molecular formula C17H17IN2 and a molecular weight of 376.24 g/mol. Its IUPAC name is N-[2-(4-iodo-1H-indol-3-yl)ethyl]-4-methylaniline.

Molecular Properties

Compound NameN-[2-(4-iodo-1H-indol-3-yl)ethyl]-4-methylaniline
PubChem CID70325355
Molecular FormulaC17H17IN2
Molecular Weight376.24 g/mol
Exact Mass376.04
IUPAC NameN-[2-(4-iodo-1H-indol-3-yl)ethyl]-4-methylaniline
SMILESCc1ccc(NCCc2c[nH]c3cccc(I)c23)cc1
InChIInChI=1S/C17H17IN2/c1-12-5-7-14(8-6-12)19-10-9-13-11-20-16-4-2-3-15(18)17(13)16/h2-8,11,19-20H,9-10H2,1H3
InChIKeyHXFCIOZCDPZRJR-UHFFFAOYSA-N
XLogP4.74
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-iodo-1H-indol-3-yl)ethyl]-4-methylaniline?
The IUPAC name of N-[2-(4-iodo-1H-indol-3-yl)ethyl]-4-methylaniline (CID 70325355) is N-[2-(4-iodo-1H-indol-3-yl)ethyl]-4-methylaniline.
What is the SMILES notation for N-[2-(4-iodo-1H-indol-3-yl)ethyl]-4-methylaniline?
The canonical SMILES for N-[2-(4-iodo-1H-indol-3-yl)ethyl]-4-methylaniline is Cc1ccc(NCCc2c[nH]c3cccc(I)c23)cc1.
What is the InChIKey of N-[2-(4-iodo-1H-indol-3-yl)ethyl]-4-methylaniline?
The InChIKey is HXFCIOZCDPZRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN2/c1-12-5-7-14(8-6-12)19-10-9-13-11-20-16-4-2-3-15(18)17(13)16/h2-8,11,19-20H,9-10H2,1H3.
What are the key properties of N-[2-(4-iodo-1H-indol-3-yl)ethyl]-4-methylaniline?
N-[2-(4-iodo-1H-indol-3-yl)ethyl]-4-methylaniline has a molecular weight of 376.24 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-iodo-1H-indol-3-yl)ethyl]-4-methylaniline is sourced from PubChem (CID 70325355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).