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

C17H17BrN2O — CID 62805551

IUPAC3-[(3-bromoindol-1-yl)methyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)cc1Cn1cc(Br)c2ccccc21
InChIInChI=1S/C17H17BrN2O/c1-2-21-17-8-7-13(19)9-12(17)10-20-11-15(18)14-5-3-4-6-16(14)20/h3-9,11H,2,10,19H2,1H3
InChIKeyCHWHCAANUMHJTQ-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.43
Rot. Bonds4

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

3-[(3-bromoindol-1-yl)methyl]-4-ethoxyaniline (PubChem CID 62805551) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 3-[(3-bromoindol-1-yl)methyl]-4-ethoxyaniline.

Molecular Properties

Compound Name3-[(3-bromoindol-1-yl)methyl]-4-ethoxyaniline
PubChem CID62805551
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name3-[(3-bromoindol-1-yl)methyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)cc1Cn1cc(Br)c2ccccc21
InChIInChI=1S/C17H17BrN2O/c1-2-21-17-8-7-13(19)9-12(17)10-20-11-15(18)14-5-3-4-6-16(14)20/h3-9,11H,2,10,19H2,1H3
InChIKeyCHWHCAANUMHJTQ-UHFFFAOYSA-N
XLogP4.43
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromoindol-1-yl)methyl]-4-ethoxyaniline?
The IUPAC name of 3-[(3-bromoindol-1-yl)methyl]-4-ethoxyaniline (CID 62805551) is 3-[(3-bromoindol-1-yl)methyl]-4-ethoxyaniline.
What is the SMILES notation for 3-[(3-bromoindol-1-yl)methyl]-4-ethoxyaniline?
The canonical SMILES for 3-[(3-bromoindol-1-yl)methyl]-4-ethoxyaniline is CCOc1ccc(N)cc1Cn1cc(Br)c2ccccc21.
What is the InChIKey of 3-[(3-bromoindol-1-yl)methyl]-4-ethoxyaniline?
The InChIKey is CHWHCAANUMHJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-2-21-17-8-7-13(19)9-12(17)10-20-11-15(18)14-5-3-4-6-16(14)20/h3-9,11H,2,10,19H2,1H3.
What are the key properties of 3-[(3-bromoindol-1-yl)methyl]-4-ethoxyaniline?
3-[(3-bromoindol-1-yl)methyl]-4-ethoxyaniline has a molecular weight of 345.24 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromoindol-1-yl)methyl]-4-ethoxyaniline is sourced from PubChem (CID 62805551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).