[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate

C18H14BrNO3 — CID 7889015

IUPAC[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
SMILESC[C@H](OC(=O)c1c[nH]c2ccccc12)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H14BrNO3/c1-11(17(21)12-6-8-13(19)9-7-12)23-18(22)15-10-20-16-5-3-2-4-14(15)16/h2-11,20H,1H3/t11-/m0/s1
InChIKeyQHOJGVGUYVTGRJ-NSHDSACASA-N
MW372.22 g/mol
LogP4.36
Rot. Bonds4

About [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate

[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate (PubChem CID 7889015) has the molecular formula C18H14BrNO3 and a molecular weight of 372.22 g/mol. Its IUPAC name is [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
PubChem CID7889015
Molecular FormulaC18H14BrNO3
Molecular Weight372.22 g/mol
Exact Mass371.02
IUPAC Name[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
SMILESC[C@H](OC(=O)c1c[nH]c2ccccc12)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H14BrNO3/c1-11(17(21)12-6-8-13(19)9-7-12)23-18(22)15-10-20-16-5-3-2-4-14(15)16/h2-11,20H,1H3/t11-/m0/s1
InChIKeyQHOJGVGUYVTGRJ-NSHDSACASA-N
XLogP4.36
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
CID 42984005
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 46790132
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate
CID 42984097
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797163
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7517605
[(1R)-1-phenylethyl] 1H-indole-3-carboxylate
CID 8607675
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 42901001
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 9066538
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 7609192
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7789907
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11927398
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7493007

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate?
The IUPAC name of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate (CID 7889015) is [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate is C[C@H](OC(=O)c1c[nH]c2ccccc12)C(=O)c1ccc(Br)cc1.
What is the InChIKey of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate?
The InChIKey is QHOJGVGUYVTGRJ-NSHDSACASA-N. The full InChI is InChI=1S/C18H14BrNO3/c1-11(17(21)12-6-8-13(19)9-7-12)23-18(22)15-10-20-16-5-3-2-4-14(15)16/h2-11,20H,1H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate?
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate has a molecular weight of 372.22 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate is sourced from PubChem (CID 7889015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).