4-[(3-bromoindol-1-yl)methyl]-3-chloroaniline

C15H12BrClN2 — CID 55119819

IUPAC4-[(3-bromoindol-1-yl)methyl]-3-chloroaniline
SMILESNc1ccc(Cn2cc(Br)c3ccccc32)c(Cl)c1
InChIInChI=1S/C15H12BrClN2/c16-13-9-19(15-4-2-1-3-12(13)15)8-10-5-6-11(18)7-14(10)17/h1-7,9H,8,18H2
InChIKeyDFDYOBFFIDNHEU-UHFFFAOYSA-N
MW335.63 g/mol
LogP4.69
Rot. Bonds2

About 4-[(3-bromoindol-1-yl)methyl]-3-chloroaniline

4-[(3-bromoindol-1-yl)methyl]-3-chloroaniline (PubChem CID 55119819) has the molecular formula C15H12BrClN2 and a molecular weight of 335.63 g/mol. Its IUPAC name is 4-[(3-bromoindol-1-yl)methyl]-3-chloroaniline.

Molecular Properties

Compound Name4-[(3-bromoindol-1-yl)methyl]-3-chloroaniline
PubChem CID55119819
Molecular FormulaC15H12BrClN2
Molecular Weight335.63 g/mol
Exact Mass333.99
IUPAC Name4-[(3-bromoindol-1-yl)methyl]-3-chloroaniline
SMILESNc1ccc(Cn2cc(Br)c3ccccc32)c(Cl)c1
InChIInChI=1S/C15H12BrClN2/c16-13-9-19(15-4-2-1-3-12(13)15)8-10-5-6-11(18)7-14(10)17/h1-7,9H,8,18H2
InChIKeyDFDYOBFFIDNHEU-UHFFFAOYSA-N
XLogP4.69
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.63
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromoindol-1-yl)methyl]-3-chloroaniline?
The IUPAC name of 4-[(3-bromoindol-1-yl)methyl]-3-chloroaniline (CID 55119819) is 4-[(3-bromoindol-1-yl)methyl]-3-chloroaniline.
What is the SMILES notation for 4-[(3-bromoindol-1-yl)methyl]-3-chloroaniline?
The canonical SMILES for 4-[(3-bromoindol-1-yl)methyl]-3-chloroaniline is Nc1ccc(Cn2cc(Br)c3ccccc32)c(Cl)c1.
What is the InChIKey of 4-[(3-bromoindol-1-yl)methyl]-3-chloroaniline?
The InChIKey is DFDYOBFFIDNHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2/c16-13-9-19(15-4-2-1-3-12(13)15)8-10-5-6-11(18)7-14(10)17/h1-7,9H,8,18H2.
What are the key properties of 4-[(3-bromoindol-1-yl)methyl]-3-chloroaniline?
4-[(3-bromoindol-1-yl)methyl]-3-chloroaniline has a molecular weight of 335.63 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromoindol-1-yl)methyl]-3-chloroaniline is sourced from PubChem (CID 55119819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).