(4-bromo-5-hydroxy-1H-indol-2-yl)-(4-phenoxyphenyl)methanone

C21H14BrNO3 — CID 71454073

IUPAC(4-bromo-5-hydroxy-1H-indol-2-yl)-(4-phenoxyphenyl)methanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1)c1cc2c(Br)c(O)ccc2[nH]1
InChIInChI=1S/C21H14BrNO3/c22-20-16-12-18(23-17(16)10-11-19(20)24)21(25)13-6-8-15(9-7-13)26-14-4-2-1-3-5-14/h1-12,23-24H
InChIKeySLMDPNNJILTBLT-UHFFFAOYSA-N
MW408.25 g/mol
LogP5.66
Rot. Bonds4

About (4-bromo-5-hydroxy-1H-indol-2-yl)-(4-phenoxyphenyl)methanone

(4-bromo-5-hydroxy-1H-indol-2-yl)-(4-phenoxyphenyl)methanone (PubChem CID 71454073) has the molecular formula C21H14BrNO3 and a molecular weight of 408.25 g/mol. Its IUPAC name is (4-bromo-5-hydroxy-1H-indol-2-yl)-(4-phenoxyphenyl)methanone.

Molecular Properties

Compound Name(4-bromo-5-hydroxy-1H-indol-2-yl)-(4-phenoxyphenyl)methanone
PubChem CID71454073
Molecular FormulaC21H14BrNO3
Molecular Weight408.25 g/mol
Exact Mass407.02
IUPAC Name(4-bromo-5-hydroxy-1H-indol-2-yl)-(4-phenoxyphenyl)methanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1)c1cc2c(Br)c(O)ccc2[nH]1
InChIInChI=1S/C21H14BrNO3/c22-20-16-12-18(23-17(16)10-11-19(20)24)21(25)13-6-8-15(9-7-13)26-14-4-2-1-3-5-14/h1-12,23-24H
InChIKeySLMDPNNJILTBLT-UHFFFAOYSA-N
XLogP5.66
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.25
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-hydroxy-1H-indol-2-yl)-(4-phenoxyphenyl)methanone?
The IUPAC name of (4-bromo-5-hydroxy-1H-indol-2-yl)-(4-phenoxyphenyl)methanone (CID 71454073) is (4-bromo-5-hydroxy-1H-indol-2-yl)-(4-phenoxyphenyl)methanone.
What is the SMILES notation for (4-bromo-5-hydroxy-1H-indol-2-yl)-(4-phenoxyphenyl)methanone?
The canonical SMILES for (4-bromo-5-hydroxy-1H-indol-2-yl)-(4-phenoxyphenyl)methanone is O=C(c1ccc(Oc2ccccc2)cc1)c1cc2c(Br)c(O)ccc2[nH]1.
What is the InChIKey of (4-bromo-5-hydroxy-1H-indol-2-yl)-(4-phenoxyphenyl)methanone?
The InChIKey is SLMDPNNJILTBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrNO3/c22-20-16-12-18(23-17(16)10-11-19(20)24)21(25)13-6-8-15(9-7-13)26-14-4-2-1-3-5-14/h1-12,23-24H.
What are the key properties of (4-bromo-5-hydroxy-1H-indol-2-yl)-(4-phenoxyphenyl)methanone?
(4-bromo-5-hydroxy-1H-indol-2-yl)-(4-phenoxyphenyl)methanone has a molecular weight of 408.25 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-hydroxy-1H-indol-2-yl)-(4-phenoxyphenyl)methanone is sourced from PubChem (CID 71454073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).