2-bromo-1-(1H-indol-3-yl)-2-phenylethanone;2-bromo-1-(1-methylindol-3-yl)-2-phenylethanone

C33H26Br2N2O2 — CID 159016788

IUPAC2-bromo-1-(1H-indol-3-yl)-2-phenylethanone;2-bromo-1-(1-methylindol-3-yl)-2-phenylethanone
SMILESCn1cc(C(=O)C(Br)c2ccccc2)c2ccccc21.O=C(c1c[nH]c2ccccc12)C(Br)c1ccccc1
InChIInChI=1S/C17H14BrNO.C16H12BrNO/c1-19-11-14(13-9-5-6-10-15(13)19)17(20)16(18)12-7-3-2-4-8-12;17-15(11-6-2-1-3-7-11)16(19)13-10-18-14-9-5-4-8-12(13)14/h2-11,16H,1H3;1-10,15,18H
InChIKeyJTEOZVITVGFDJE-UHFFFAOYSA-N
MW642.39 g/mol
LogP8.98
Rot. Bonds6

About 2-bromo-1-(1H-indol-3-yl)-2-phenylethanone;2-bromo-1-(1-methylindol-3-yl)-2-phenylethanone

2-bromo-1-(1H-indol-3-yl)-2-phenylethanone;2-bromo-1-(1-methylindol-3-yl)-2-phenylethanone (PubChem CID 159016788) has the molecular formula C33H26Br2N2O2 and a molecular weight of 642.39 g/mol. Its IUPAC name is 2-bromo-1-(1H-indol-3-yl)-2-phenylethanone;2-bromo-1-(1-methylindol-3-yl)-2-phenylethanone.

Molecular Properties

Compound Name2-bromo-1-(1H-indol-3-yl)-2-phenylethanone;2-bromo-1-(1-methylindol-3-yl)-2-phenylethanone
PubChem CID159016788
Molecular FormulaC33H26Br2N2O2
Molecular Weight642.39 g/mol
Exact Mass640.04
IUPAC Name2-bromo-1-(1H-indol-3-yl)-2-phenylethanone;2-bromo-1-(1-methylindol-3-yl)-2-phenylethanone
SMILESCn1cc(C(=O)C(Br)c2ccccc2)c2ccccc21.O=C(c1c[nH]c2ccccc12)C(Br)c1ccccc1
InChIInChI=1S/C17H14BrNO.C16H12BrNO/c1-19-11-14(13-9-5-6-10-15(13)19)17(20)16(18)12-7-3-2-4-8-12;17-15(11-6-2-1-3-7-11)16(19)13-10-18-14-9-5-4-8-12(13)14/h2-11,16H,1H3;1-10,15,18H
InChIKeyJTEOZVITVGFDJE-UHFFFAOYSA-N
XLogP8.98
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.39
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 44397335
2-(4-bromophenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone
CID 44397610
Indole, 3-((diethylamino)acetyl)-
CID 56375
Fascaplysine
CID 73292
2-((1H-indol-3-yl)methyl)-1H-indole-3-carbaldehyde
CID 10265357
Mls000737003
CID 5355550
6-Bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-20-one chloride
CID 10430210
Di(1H-indol-3-yl)methanone
CID 12380289
3-Benzoylindole
CID 84845
1,2-bis(1H-indol-3-yl)ethane-1,2-dione
CID 636743

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(1H-indol-3-yl)-2-phenylethanone;2-bromo-1-(1-methylindol-3-yl)-2-phenylethanone?
The IUPAC name of 2-bromo-1-(1H-indol-3-yl)-2-phenylethanone;2-bromo-1-(1-methylindol-3-yl)-2-phenylethanone (CID 159016788) is 2-bromo-1-(1H-indol-3-yl)-2-phenylethanone;2-bromo-1-(1-methylindol-3-yl)-2-phenylethanone.
What is the SMILES notation for 2-bromo-1-(1H-indol-3-yl)-2-phenylethanone;2-bromo-1-(1-methylindol-3-yl)-2-phenylethanone?
The canonical SMILES for 2-bromo-1-(1H-indol-3-yl)-2-phenylethanone;2-bromo-1-(1-methylindol-3-yl)-2-phenylethanone is Cn1cc(C(=O)C(Br)c2ccccc2)c2ccccc21.O=C(c1c[nH]c2ccccc12)C(Br)c1ccccc1.
What is the InChIKey of 2-bromo-1-(1H-indol-3-yl)-2-phenylethanone;2-bromo-1-(1-methylindol-3-yl)-2-phenylethanone?
The InChIKey is JTEOZVITVGFDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO.C16H12BrNO/c1-19-11-14(13-9-5-6-10-15(13)19)17(20)16(18)12-7-3-2-4-8-12;17-15(11-6-2-1-3-7-11)16(19)13-10-18-14-9-5-4-8-12(13)14/h2-11,16H,1H3;1-10,15,18H.
What are the key properties of 2-bromo-1-(1H-indol-3-yl)-2-phenylethanone;2-bromo-1-(1-methylindol-3-yl)-2-phenylethanone?
2-bromo-1-(1H-indol-3-yl)-2-phenylethanone;2-bromo-1-(1-methylindol-3-yl)-2-phenylethanone has a molecular weight of 642.39 g/mol, XLogP of 8.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(1H-indol-3-yl)-2-phenylethanone;2-bromo-1-(1-methylindol-3-yl)-2-phenylethanone is sourced from PubChem (CID 159016788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).