N-[(5-bromo-1H-indol-3-yl)methyl]-4-methoxyaniline

C16H15BrN2O — CID 20509762

IUPACN-[(5-bromo-1H-indol-3-yl)methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C16H15BrN2O/c1-20-14-5-3-13(4-6-14)18-9-11-10-19-16-7-2-12(17)8-15(11)16/h2-8,10,18-19H,9H2,1H3
InChIKeyHUWQQXCOJIXJGT-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.55
Rot. Bonds4

About N-[(5-bromo-1H-indol-3-yl)methyl]-4-methoxyaniline

N-[(5-bromo-1H-indol-3-yl)methyl]-4-methoxyaniline (PubChem CID 20509762) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is N-[(5-bromo-1H-indol-3-yl)methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(5-bromo-1H-indol-3-yl)methyl]-4-methoxyaniline
PubChem CID20509762
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC NameN-[(5-bromo-1H-indol-3-yl)methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C16H15BrN2O/c1-20-14-5-3-13(4-6-14)18-9-11-10-19-16-7-2-12(17)8-15(11)16/h2-8,10,18-19H,9H2,1H3
InChIKeyHUWQQXCOJIXJGT-UHFFFAOYSA-N
XLogP4.55
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[(5-methoxy-1H-indol-3-yl)methyl]aniline
CID 20509727
5-bromo-2-[(4-methoxyanilino)methyl]phenol
CID 86023506
N-(4-bromophenyl)-2-(5-methoxy-1H-indol-3-yl)acetamide
CID 113209668
4-bromo-N-(1H-indol-3-ylmethyl)aniline
CID 672214
N-[(5-bromo-1H-indol-3-yl)methyl]hydroxylamine
CID 82622001
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(1H-indol-3-ylmethyl)aniline
CID 71764616
N-[(5-methoxy-1H-indol-3-yl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 53274281
2-[(5-methoxy-1H-indol-3-yl)methylamino]ethanol
CID 53274319
N-[(5-methoxy-1H-indol-3-yl)methyl]acetamide
CID 71554009
N'-[(5-methoxy-1H-indol-3-yl)methyl]ethane-1,2-diamine
CID 124907942
3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-methoxy-1H-indole
CID 72735021
N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126118057

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-1H-indol-3-yl)methyl]-4-methoxyaniline?
The IUPAC name of N-[(5-bromo-1H-indol-3-yl)methyl]-4-methoxyaniline (CID 20509762) is N-[(5-bromo-1H-indol-3-yl)methyl]-4-methoxyaniline.
What is the SMILES notation for N-[(5-bromo-1H-indol-3-yl)methyl]-4-methoxyaniline?
The canonical SMILES for N-[(5-bromo-1H-indol-3-yl)methyl]-4-methoxyaniline is COc1ccc(NCc2c[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of N-[(5-bromo-1H-indol-3-yl)methyl]-4-methoxyaniline?
The InChIKey is HUWQQXCOJIXJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-20-14-5-3-13(4-6-14)18-9-11-10-19-16-7-2-12(17)8-15(11)16/h2-8,10,18-19H,9H2,1H3.
What are the key properties of N-[(5-bromo-1H-indol-3-yl)methyl]-4-methoxyaniline?
N-[(5-bromo-1H-indol-3-yl)methyl]-4-methoxyaniline has a molecular weight of 331.21 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-1H-indol-3-yl)methyl]-4-methoxyaniline is sourced from PubChem (CID 20509762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).