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

C16H14BrClN2O — CID 82860036

IUPAC4-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-3-methoxyaniline
SMILESCOc1cc(NCc2[nH]c3ccccc3c2Cl)ccc1Br
InChIInChI=1S/C16H14BrClN2O/c1-21-15-8-10(6-7-12(15)17)19-9-14-16(18)11-4-2-3-5-13(11)20-14/h2-8,19-20H,9H2,1H3
InChIKeyRWSBQFNKJMEKPB-UHFFFAOYSA-N
MW365.66 g/mol
LogP5.20
Rot. Bonds4

About 4-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-3-methoxyaniline

4-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-3-methoxyaniline (PubChem CID 82860036) has the molecular formula C16H14BrClN2O and a molecular weight of 365.66 g/mol. Its IUPAC name is 4-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-3-methoxyaniline
PubChem CID82860036
Molecular FormulaC16H14BrClN2O
Molecular Weight365.66 g/mol
Exact Mass364.00
IUPAC Name4-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-3-methoxyaniline
SMILESCOc1cc(NCc2[nH]c3ccccc3c2Cl)ccc1Br
InChIInChI=1S/C16H14BrClN2O/c1-21-15-8-10(6-7-12(15)17)19-9-14-16(18)11-4-2-3-5-13(11)20-14/h2-8,19-20H,9H2,1H3
InChIKeyRWSBQFNKJMEKPB-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

3-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-5-methoxyaniline
CID 82860555
4-bromo-2,3-dichloro-N-[(3-chloro-1H-indol-2-yl)methyl]aniline
CID 107787827
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline
CID 82857973
4-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxyaniline
CID 114842580
4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-3-methoxyaniline
CID 82857510
4-bromo-N-[(3,5-dimethoxyphenyl)methyl]-3-methoxyaniline
CID 79480562
4-bromo-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 79479165
4-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxyaniline
CID 82868186
(1S)-1-(2-bromophenyl)-N-[(3-chloro-1H-indol-2-yl)methyl]ethanamine
CID 81378563
4-bromo-N-[(5-bromo-2-pyridinyl)methyl]-3-methoxyaniline
CID 79479390
4-bromo-N-[(2-cyclopropylphenyl)methyl]-3-methoxyaniline
CID 82857347
methyl 2-[(4-bromo-3-methoxyanilino)methyl]benzoate
CID 82859884

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-3-methoxyaniline?
The IUPAC name of 4-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-3-methoxyaniline (CID 82860036) is 4-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-3-methoxyaniline.
What is the SMILES notation for 4-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-3-methoxyaniline?
The canonical SMILES for 4-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-3-methoxyaniline is COc1cc(NCc2[nH]c3ccccc3c2Cl)ccc1Br.
What is the InChIKey of 4-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-3-methoxyaniline?
The InChIKey is RWSBQFNKJMEKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O/c1-21-15-8-10(6-7-12(15)17)19-9-14-16(18)11-4-2-3-5-13(11)20-14/h2-8,19-20H,9H2,1H3.
What are the key properties of 4-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-3-methoxyaniline?
4-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-3-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 4-bromo-N-[(3-chloro-1H-indol-2-yl)methyl]-3-methoxyaniline is sourced from PubChem (CID 82860036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).