7-bromo-9-(1H-indol-3-yl)-2,3,4,9-tetrahydroxanthen-1-one

C21H16BrNO2 — CID 118723042

IUPAC7-bromo-9-(1H-indol-3-yl)-2,3,4,9-tetrahydroxanthen-1-one
SMILESO=C1CCCC2=C1C(c1c[nH]c3ccccc13)c1cc(Br)ccc1O2
InChIInChI=1S/C21H16BrNO2/c22-12-8-9-18-14(10-12)20(21-17(24)6-3-7-19(21)25-18)15-11-23-16-5-2-1-4-13(15)16/h1-2,4-5,8-11,20,23H,3,6-7H2
InChIKeyISIGNTPRTCGRQQ-UHFFFAOYSA-N
MW394.27 g/mol
LogP5.46
Rot. Bonds1

About 7-bromo-9-(1H-indol-3-yl)-2,3,4,9-tetrahydroxanthen-1-one

7-bromo-9-(1H-indol-3-yl)-2,3,4,9-tetrahydroxanthen-1-one (PubChem CID 118723042) has the molecular formula C21H16BrNO2 and a molecular weight of 394.27 g/mol. Its IUPAC name is 7-bromo-9-(1H-indol-3-yl)-2,3,4,9-tetrahydroxanthen-1-one.

Molecular Properties

Compound Name7-bromo-9-(1H-indol-3-yl)-2,3,4,9-tetrahydroxanthen-1-one
PubChem CID118723042
Molecular FormulaC21H16BrNO2
Molecular Weight394.27 g/mol
Exact Mass393.04
IUPAC Name7-bromo-9-(1H-indol-3-yl)-2,3,4,9-tetrahydroxanthen-1-one
SMILESO=C1CCCC2=C1C(c1c[nH]c3ccccc13)c1cc(Br)ccc1O2
InChIInChI=1S/C21H16BrNO2/c22-12-8-9-18-14(10-12)20(21-17(24)6-3-7-19(21)25-18)15-11-23-16-5-2-1-4-13(15)16/h1-2,4-5,8-11,20,23H,3,6-7H2
InChIKeyISIGNTPRTCGRQQ-UHFFFAOYSA-N
XLogP5.46
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.27
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-9-(1H-indol-3-yl)-2,3,4,9-tetrahydroxanthen-1-one?
The IUPAC name of 7-bromo-9-(1H-indol-3-yl)-2,3,4,9-tetrahydroxanthen-1-one (CID 118723042) is 7-bromo-9-(1H-indol-3-yl)-2,3,4,9-tetrahydroxanthen-1-one.
What is the SMILES notation for 7-bromo-9-(1H-indol-3-yl)-2,3,4,9-tetrahydroxanthen-1-one?
The canonical SMILES for 7-bromo-9-(1H-indol-3-yl)-2,3,4,9-tetrahydroxanthen-1-one is O=C1CCCC2=C1C(c1c[nH]c3ccccc13)c1cc(Br)ccc1O2.
What is the InChIKey of 7-bromo-9-(1H-indol-3-yl)-2,3,4,9-tetrahydroxanthen-1-one?
The InChIKey is ISIGNTPRTCGRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNO2/c22-12-8-9-18-14(10-12)20(21-17(24)6-3-7-19(21)25-18)15-11-23-16-5-2-1-4-13(15)16/h1-2,4-5,8-11,20,23H,3,6-7H2.
What are the key properties of 7-bromo-9-(1H-indol-3-yl)-2,3,4,9-tetrahydroxanthen-1-one?
7-bromo-9-(1H-indol-3-yl)-2,3,4,9-tetrahydroxanthen-1-one has a molecular weight of 394.27 g/mol, XLogP of 5.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-9-(1H-indol-3-yl)-2,3,4,9-tetrahydroxanthen-1-one is sourced from PubChem (CID 118723042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).