(4-acetamidophenyl) 2-(3-bromo-2-methylindol-1-yl)acetate

C19H17BrN2O3 — CID 60551156

IUPAC(4-acetamidophenyl) 2-(3-bromo-2-methylindol-1-yl)acetate
SMILESCC(=O)Nc1ccc(OC(=O)Cn2c(C)c(Br)c3ccccc32)cc1
InChIInChI=1S/C19H17BrN2O3/c1-12-19(20)16-5-3-4-6-17(16)22(12)11-18(24)25-15-9-7-14(8-10-15)21-13(2)23/h3-10H,11H2,1-2H3,(H,21,23)
InChIKeyOUBPQKKPKVDBRW-UHFFFAOYSA-N
MW401.26 g/mol
LogP4.28
Rot. Bonds4

About (4-acetamidophenyl) 2-(3-bromo-2-methylindol-1-yl)acetate

(4-acetamidophenyl) 2-(3-bromo-2-methylindol-1-yl)acetate (PubChem CID 60551156) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is (4-acetamidophenyl) 2-(3-bromo-2-methylindol-1-yl)acetate.

Molecular Properties

Compound Name(4-acetamidophenyl) 2-(3-bromo-2-methylindol-1-yl)acetate
PubChem CID60551156
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name(4-acetamidophenyl) 2-(3-bromo-2-methylindol-1-yl)acetate
SMILESCC(=O)Nc1ccc(OC(=O)Cn2c(C)c(Br)c3ccccc32)cc1
InChIInChI=1S/C19H17BrN2O3/c1-12-19(20)16-5-3-4-6-17(16)22(12)11-18(24)25-15-9-7-14(8-10-15)21-13(2)23/h3-10H,11H2,1-2H3,(H,21,23)
InChIKeyOUBPQKKPKVDBRW-UHFFFAOYSA-N
XLogP4.28
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2-methylindol-1-yl)-3-methoxypropan-2-one
CID 107507755
(4-acetamidophenyl) 2-(benzotriazol-1-yl)acetate
CID 51189087
bis(4-acetamidophenyl) propanedioate
CID 58435595
[4-[(2-methoxybenzoyl)amino]phenyl] 2-(9-oxoacridin-10-yl)acetate
CID 16605535
1-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-3-methylurea
CID 47383615
2-(3-bromo-2-methylindol-1-yl)-1-(2-chlorophenyl)ethanone
CID 63568306
hydrazinyl 3-(3-bromo-2-methylindol-1-yl)propanoate
CID 66338796
2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]propanoic acid
CID 119225645
(4-benzamidophenyl) 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
CID 41171491
phenyl 2-(9-oxoacridin-10-yl)acetate
CID 3113744
2-(3-bromo-2-methylindol-1-yl)-N-[2-(methanesulfonamido)phenyl]acetamide
CID 52714750
2-(3-bromo-2-methylindol-1-yl)-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide
CID 51120484

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 2-(3-bromo-2-methylindol-1-yl)acetate?
The IUPAC name of (4-acetamidophenyl) 2-(3-bromo-2-methylindol-1-yl)acetate (CID 60551156) is (4-acetamidophenyl) 2-(3-bromo-2-methylindol-1-yl)acetate.
What is the SMILES notation for (4-acetamidophenyl) 2-(3-bromo-2-methylindol-1-yl)acetate?
The canonical SMILES for (4-acetamidophenyl) 2-(3-bromo-2-methylindol-1-yl)acetate is CC(=O)Nc1ccc(OC(=O)Cn2c(C)c(Br)c3ccccc32)cc1.
What is the InChIKey of (4-acetamidophenyl) 2-(3-bromo-2-methylindol-1-yl)acetate?
The InChIKey is OUBPQKKPKVDBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-12-19(20)16-5-3-4-6-17(16)22(12)11-18(24)25-15-9-7-14(8-10-15)21-13(2)23/h3-10H,11H2,1-2H3,(H,21,23).
What are the key properties of (4-acetamidophenyl) 2-(3-bromo-2-methylindol-1-yl)acetate?
(4-acetamidophenyl) 2-(3-bromo-2-methylindol-1-yl)acetate has a molecular weight of 401.26 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 2-(3-bromo-2-methylindol-1-yl)acetate is sourced from PubChem (CID 60551156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).