3-bromo-N-[2-(5-methylindol-1-yl)ethyl]aniline

C17H17BrN2 — CID 63556023

IUPAC3-bromo-N-[2-(5-methylindol-1-yl)ethyl]aniline
SMILESCc1ccc2c(ccn2CCNc2cccc(Br)c2)c1
InChIInChI=1S/C17H17BrN2/c1-13-5-6-17-14(11-13)7-9-20(17)10-8-19-16-4-2-3-15(18)12-16/h2-7,9,11-12,19H,8,10H2,1H3
InChIKeyBKRMNAXZGGGDHU-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.82
Rot. Bonds4

About 3-bromo-N-[2-(5-methylindol-1-yl)ethyl]aniline

3-bromo-N-[2-(5-methylindol-1-yl)ethyl]aniline (PubChem CID 63556023) has the molecular formula C17H17BrN2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 3-bromo-N-[2-(5-methylindol-1-yl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[2-(5-methylindol-1-yl)ethyl]aniline
PubChem CID63556023
Molecular FormulaC17H17BrN2
Molecular Weight329.24 g/mol
Exact Mass328.06
IUPAC Name3-bromo-N-[2-(5-methylindol-1-yl)ethyl]aniline
SMILESCc1ccc2c(ccn2CCNc2cccc(Br)c2)c1
InChIInChI=1S/C17H17BrN2/c1-13-5-6-17-14(11-13)7-9-20(17)10-8-19-16-4-2-3-15(18)12-16/h2-7,9,11-12,19H,8,10H2,1H3
InChIKeyBKRMNAXZGGGDHU-UHFFFAOYSA-N
XLogP4.82
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(5-methylindol-1-yl)ethyl]aniline?
The IUPAC name of 3-bromo-N-[2-(5-methylindol-1-yl)ethyl]aniline (CID 63556023) is 3-bromo-N-[2-(5-methylindol-1-yl)ethyl]aniline.
What is the SMILES notation for 3-bromo-N-[2-(5-methylindol-1-yl)ethyl]aniline?
The canonical SMILES for 3-bromo-N-[2-(5-methylindol-1-yl)ethyl]aniline is Cc1ccc2c(ccn2CCNc2cccc(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[2-(5-methylindol-1-yl)ethyl]aniline?
The InChIKey is BKRMNAXZGGGDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2/c1-13-5-6-17-14(11-13)7-9-20(17)10-8-19-16-4-2-3-15(18)12-16/h2-7,9,11-12,19H,8,10H2,1H3.
What are the key properties of 3-bromo-N-[2-(5-methylindol-1-yl)ethyl]aniline?
3-bromo-N-[2-(5-methylindol-1-yl)ethyl]aniline has a molecular weight of 329.24 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(5-methylindol-1-yl)ethyl]aniline is sourced from PubChem (CID 63556023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).