(2-amino-5-methylphenyl)-(6-bromo-1H-indol-3-yl)methanone

C16H13BrN2O — CID 65455500

IUPAC(2-amino-5-methylphenyl)-(6-bromo-1H-indol-3-yl)methanone
SMILESCc1ccc(N)c(C(=O)c2c[nH]c3cc(Br)ccc23)c1
InChIInChI=1S/C16H13BrN2O/c1-9-2-5-14(18)12(6-9)16(20)13-8-19-15-7-10(17)3-4-11(13)15/h2-8,19H,18H2,1H3
InChIKeyYKRIAMIIOLDYQL-UHFFFAOYSA-N
MW329.20 g/mol
LogP4.05
Rot. Bonds2

About (2-amino-5-methylphenyl)-(6-bromo-1H-indol-3-yl)methanone

(2-amino-5-methylphenyl)-(6-bromo-1H-indol-3-yl)methanone (PubChem CID 65455500) has the molecular formula C16H13BrN2O and a molecular weight of 329.20 g/mol. Its IUPAC name is (2-amino-5-methylphenyl)-(6-bromo-1H-indol-3-yl)methanone.

Molecular Properties

Compound Name(2-amino-5-methylphenyl)-(6-bromo-1H-indol-3-yl)methanone
PubChem CID65455500
Molecular FormulaC16H13BrN2O
Molecular Weight329.20 g/mol
Exact Mass328.02
IUPAC Name(2-amino-5-methylphenyl)-(6-bromo-1H-indol-3-yl)methanone
SMILESCc1ccc(N)c(C(=O)c2c[nH]c3cc(Br)ccc23)c1
InChIInChI=1S/C16H13BrN2O/c1-9-2-5-14(18)12(6-9)16(20)13-8-19-15-7-10(17)3-4-11(13)15/h2-8,19H,18H2,1H3
InChIKeyYKRIAMIIOLDYQL-UHFFFAOYSA-N
XLogP4.05
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-amino-5-methylphenyl)-(6-methyl-1H-indol-3-yl)methanone
CID 65453793
(6-bromo-1H-indol-3-yl)-(2-bromo-3-methylphenyl)methanone
CID 107981685
(6-bromo-1H-indol-3-yl)-(2-bromophenyl)methanone
CID 55194674
(5-amino-2-fluoro-3-methylphenyl)-(6-bromo-1H-indol-3-yl)methanone
CID 103298347
(6-bromo-1H-indol-3-yl)-(3-chloro-2-methylphenyl)methanone
CID 107096167
(2-bromo-3-methylphenyl)-(6-methyl-1H-indol-3-yl)methanone
CID 107981662
(5-bromo-1H-indol-3-yl)-(2-fluoro-5-methylphenyl)methanone
CID 62514797
(4-amino-3-chlorophenyl)-(6-methyl-1H-indol-3-yl)methanone
CID 82787189
(2-amino-5-methylphenyl)-(4,6-dichloro-1H-indol-3-yl)methanone
CID 103428580
(6-bromo-1H-indol-3-yl)-(3-methylfuran-2-yl)methanone
CID 62046005
(6-bromo-1H-indol-3-yl)-(4,5-dimethylthiophen-2-yl)methanone
CID 65237633
(3-amino-5-bromo-2-methylphenyl)-(6-fluoro-1H-indol-3-yl)methanone
CID 107874151

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-methylphenyl)-(6-bromo-1H-indol-3-yl)methanone?
The IUPAC name of (2-amino-5-methylphenyl)-(6-bromo-1H-indol-3-yl)methanone (CID 65455500) is (2-amino-5-methylphenyl)-(6-bromo-1H-indol-3-yl)methanone.
What is the SMILES notation for (2-amino-5-methylphenyl)-(6-bromo-1H-indol-3-yl)methanone?
The canonical SMILES for (2-amino-5-methylphenyl)-(6-bromo-1H-indol-3-yl)methanone is Cc1ccc(N)c(C(=O)c2c[nH]c3cc(Br)ccc23)c1.
What is the InChIKey of (2-amino-5-methylphenyl)-(6-bromo-1H-indol-3-yl)methanone?
The InChIKey is YKRIAMIIOLDYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O/c1-9-2-5-14(18)12(6-9)16(20)13-8-19-15-7-10(17)3-4-11(13)15/h2-8,19H,18H2,1H3.
What are the key properties of (2-amino-5-methylphenyl)-(6-bromo-1H-indol-3-yl)methanone?
(2-amino-5-methylphenyl)-(6-bromo-1H-indol-3-yl)methanone has a molecular weight of 329.20 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-methylphenyl)-(6-bromo-1H-indol-3-yl)methanone is sourced from PubChem (CID 65455500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).