3-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-5-methoxyaniline

C16H14BrClN2O — CID 82860555

IUPAC3-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-5-methoxyaniline
SMILESCOc1cc(Br)cc(NCc2[nH]c3ccccc3c2Cl)c1
InChIInChI=1S/C16H14BrClN2O/c1-21-12-7-10(17)6-11(8-12)19-9-15-16(18)13-4-2-3-5-14(13)20-15/h2-8,19-20H,9H2,1H3
InChIKeyBZLGOPZYKZDXQV-UHFFFAOYSA-N
MW365.66 g/mol
LogP5.20
Rot. Bonds4

About 3-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-5-methoxyaniline

3-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-5-methoxyaniline (PubChem CID 82860555) has the molecular formula C16H14BrClN2O and a molecular weight of 365.66 g/mol. Its IUPAC name is 3-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-5-methoxyaniline.

Molecular Properties

Compound Name3-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-5-methoxyaniline
PubChem CID82860555
Molecular FormulaC16H14BrClN2O
Molecular Weight365.66 g/mol
Exact Mass364.00
IUPAC Name3-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-5-methoxyaniline
SMILESCOc1cc(Br)cc(NCc2[nH]c3ccccc3c2Cl)c1
InChIInChI=1S/C16H14BrClN2O/c1-21-12-7-10(17)6-11(8-12)19-9-15-16(18)13-4-2-3-5-14(13)20-15/h2-8,19-20H,9H2,1H3
InChIKeyBZLGOPZYKZDXQV-UHFFFAOYSA-N
XLogP5.20
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.66
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-3-methoxyaniline
CID 82860036
3-bromo-N-[(2-chloro-3-fluorophenyl)methyl]-5-methoxyaniline
CID 112652219
4-bromo-2,3-dichloro-N-[(3-chloro-1H-indol-2-yl)methyl]aniline
CID 107787827
3-bromo-N-[(2,6-dimethylphenyl)methyl]-5-methoxyaniline
CID 82868424
3-bromo-N-[(2-chloro-4-methylphenyl)methyl]-5-methoxyaniline
CID 106863048
2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid
CID 82861170
3-bromo-5-methoxy-N-[2-(2-methoxyphenoxy)ethyl]aniline
CID 82861158
3-bromo-N-[(4-iodophenyl)methyl]-5-methoxyaniline
CID 82868129
3-bromo-5-methoxy-N-(quinolin-2-ylmethyl)aniline
CID 82860064
3-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5-methoxyaniline
CID 82860183
3-bromo-5-methoxy-N-(thiophen-3-ylmethyl)aniline
CID 82858320
3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline
CID 82857286

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-5-methoxyaniline?
The IUPAC name of 3-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-5-methoxyaniline (CID 82860555) is 3-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-5-methoxyaniline.
What is the SMILES notation for 3-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-5-methoxyaniline?
The canonical SMILES for 3-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-5-methoxyaniline is COc1cc(Br)cc(NCc2[nH]c3ccccc3c2Cl)c1.
What is the InChIKey of 3-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-5-methoxyaniline?
The InChIKey is BZLGOPZYKZDXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O/c1-21-12-7-10(17)6-11(8-12)19-9-15-16(18)13-4-2-3-5-14(13)20-15/h2-8,19-20H,9H2,1H3.
What are the key properties of 3-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-5-methoxyaniline?
3-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-5-methoxyaniline has a molecular weight of 365.66 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-5-methoxyaniline is sourced from PubChem (CID 82860555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).