3-bromo-N-(1H-indol-7-ylmethyl)-5-methoxyaniline

C16H15BrN2O — CID 103876462

IUPAC3-bromo-N-(1H-indol-7-ylmethyl)-5-methoxyaniline
SMILESCOc1cc(Br)cc(NCc2cccc3cc[nH]c23)c1
InChIInChI=1S/C16H15BrN2O/c1-20-15-8-13(17)7-14(9-15)19-10-12-4-2-3-11-5-6-18-16(11)12/h2-9,18-19H,10H2,1H3
InChIKeySGEIQYDOGKYMNM-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.55
Rot. Bonds4

About 3-bromo-N-(1H-indol-7-ylmethyl)-5-methoxyaniline

3-bromo-N-(1H-indol-7-ylmethyl)-5-methoxyaniline (PubChem CID 103876462) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-bromo-N-(1H-indol-7-ylmethyl)-5-methoxyaniline.

Molecular Properties

Compound Name3-bromo-N-(1H-indol-7-ylmethyl)-5-methoxyaniline
PubChem CID103876462
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name3-bromo-N-(1H-indol-7-ylmethyl)-5-methoxyaniline
SMILESCOc1cc(Br)cc(NCc2cccc3cc[nH]c23)c1
InChIInChI=1S/C16H15BrN2O/c1-20-15-8-13(17)7-14(9-15)19-10-12-4-2-3-11-5-6-18-16(11)12/h2-9,18-19H,10H2,1H3
InChIKeySGEIQYDOGKYMNM-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

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Related Compounds

3-bromo-N-(1H-indol-7-ylmethyl)aniline
CID 113268158
4-bromo-2,6-dichloro-N-(1H-indol-7-ylmethyl)aniline
CID 102909422
3-bromo-N-[(2-chloro-3-fluorophenyl)methyl]-5-methoxyaniline
CID 112652219
2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid
CID 82861170
3-bromo-N-[(2,6-dimethylphenyl)methyl]-5-methoxyaniline
CID 82868424
N-(1H-indol-7-ylmethyl)-3,5-bis(trifluoromethyl)aniline
CID 162548025
3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline
CID 82857286
4-bromo-2-fluoro-N-(1H-indol-7-ylmethyl)aniline
CID 102909203
N-(1H-indol-7-ylmethyl)quinolin-3-amine
CID 104624378
3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methoxyaniline
CID 107349380
3-bromo-N-[(2-chloro-4-methylphenyl)methyl]-5-methoxyaniline
CID 106863048
2-bromo-N-(1H-indol-7-ylmethyl)-3-methylaniline
CID 102911661

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1H-indol-7-ylmethyl)-5-methoxyaniline?
The IUPAC name of 3-bromo-N-(1H-indol-7-ylmethyl)-5-methoxyaniline (CID 103876462) is 3-bromo-N-(1H-indol-7-ylmethyl)-5-methoxyaniline.
What is the SMILES notation for 3-bromo-N-(1H-indol-7-ylmethyl)-5-methoxyaniline?
The canonical SMILES for 3-bromo-N-(1H-indol-7-ylmethyl)-5-methoxyaniline is COc1cc(Br)cc(NCc2cccc3cc[nH]c23)c1.
What is the InChIKey of 3-bromo-N-(1H-indol-7-ylmethyl)-5-methoxyaniline?
The InChIKey is SGEIQYDOGKYMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-20-15-8-13(17)7-14(9-15)19-10-12-4-2-3-11-5-6-18-16(11)12/h2-9,18-19H,10H2,1H3.
What are the key properties of 3-bromo-N-(1H-indol-7-ylmethyl)-5-methoxyaniline?
3-bromo-N-(1H-indol-7-ylmethyl)-5-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 3-bromo-N-(1H-indol-7-ylmethyl)-5-methoxyaniline is sourced from PubChem (CID 103876462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).