4-bromo-N-[2-(3-chloroindol-1-yl)ethyl]aniline

C16H14BrClN2 — CID 63505033

IUPAC4-bromo-N-[2-(3-chloroindol-1-yl)ethyl]aniline
SMILESClc1cn(CCNc2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C16H14BrClN2/c17-12-5-7-13(8-6-12)19-9-10-20-11-15(18)14-3-1-2-4-16(14)20/h1-8,11,19H,9-10H2
InChIKeyPJVOMQDUGBVUOK-UHFFFAOYSA-N
MW349.66 g/mol
LogP5.17
Rot. Bonds4

About 4-bromo-N-[2-(3-chloroindol-1-yl)ethyl]aniline

4-bromo-N-[2-(3-chloroindol-1-yl)ethyl]aniline (PubChem CID 63505033) has the molecular formula C16H14BrClN2 and a molecular weight of 349.66 g/mol. Its IUPAC name is 4-bromo-N-[2-(3-chloroindol-1-yl)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[2-(3-chloroindol-1-yl)ethyl]aniline
PubChem CID63505033
Molecular FormulaC16H14BrClN2
Molecular Weight349.66 g/mol
Exact Mass348.00
IUPAC Name4-bromo-N-[2-(3-chloroindol-1-yl)ethyl]aniline
SMILESClc1cn(CCNc2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C16H14BrClN2/c17-12-5-7-13(8-6-12)19-9-10-20-11-15(18)14-3-1-2-4-16(14)20/h1-8,11,19H,9-10H2
InChIKeyPJVOMQDUGBVUOK-UHFFFAOYSA-N
XLogP5.17
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.66
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(3-chloroindol-1-yl)ethyl]aniline?
The IUPAC name of 4-bromo-N-[2-(3-chloroindol-1-yl)ethyl]aniline (CID 63505033) is 4-bromo-N-[2-(3-chloroindol-1-yl)ethyl]aniline.
What is the SMILES notation for 4-bromo-N-[2-(3-chloroindol-1-yl)ethyl]aniline?
The canonical SMILES for 4-bromo-N-[2-(3-chloroindol-1-yl)ethyl]aniline is Clc1cn(CCNc2ccc(Br)cc2)c2ccccc12.
What is the InChIKey of 4-bromo-N-[2-(3-chloroindol-1-yl)ethyl]aniline?
The InChIKey is PJVOMQDUGBVUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2/c17-12-5-7-13(8-6-12)19-9-10-20-11-15(18)14-3-1-2-4-16(14)20/h1-8,11,19H,9-10H2.
What are the key properties of 4-bromo-N-[2-(3-chloroindol-1-yl)ethyl]aniline?
4-bromo-N-[2-(3-chloroindol-1-yl)ethyl]aniline has a molecular weight of 349.66 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(3-chloroindol-1-yl)ethyl]aniline is sourced from PubChem (CID 63505033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).