(3S)-5-bromo-1-[(2-bromophenyl)methyl]-3-hydroxy-3-(1H-indol-3-yl)indol-2-one

C23H16Br2N2O2 — CID 41339183

IUPAC(3S)-5-bromo-1-[(2-bromophenyl)methyl]-3-hydroxy-3-(1H-indol-3-yl)indol-2-one
SMILESO=C1N(Cc2ccccc2Br)c2ccc(Br)cc2[C@@]1(O)c1c[nH]c2ccccc12
InChIInChI=1S/C23H16Br2N2O2/c24-15-9-10-21-17(11-15)23(29,18-12-26-20-8-4-2-6-16(18)20)22(28)27(21)13-14-5-1-3-7-19(14)25/h1-12,26,29H,13H2/t23-/m1/s1
InChIKeyIGFMJABRPWAKLI-HSZRJFAPSA-N
MW512.20 g/mol
LogP5.48
Rot. Bonds3

About (3S)-5-bromo-1-[(2-bromophenyl)methyl]-3-hydroxy-3-(1H-indol-3-yl)indol-2-one

(3S)-5-bromo-1-[(2-bromophenyl)methyl]-3-hydroxy-3-(1H-indol-3-yl)indol-2-one (PubChem CID 41339183) has the molecular formula C23H16Br2N2O2 and a molecular weight of 512.20 g/mol. Its IUPAC name is (3S)-5-bromo-1-[(2-bromophenyl)methyl]-3-hydroxy-3-(1H-indol-3-yl)indol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-1-[(2-bromophenyl)methyl]-3-hydroxy-3-(1H-indol-3-yl)indol-2-one
PubChem CID41339183
Molecular FormulaC23H16Br2N2O2
Molecular Weight512.20 g/mol
Exact Mass509.96
IUPAC Name(3S)-5-bromo-1-[(2-bromophenyl)methyl]-3-hydroxy-3-(1H-indol-3-yl)indol-2-one
SMILESO=C1N(Cc2ccccc2Br)c2ccc(Br)cc2[C@@]1(O)c1c[nH]c2ccccc12
InChIInChI=1S/C23H16Br2N2O2/c24-15-9-10-21-17(11-15)23(29,18-12-26-20-8-4-2-6-16(18)20)22(28)27(21)13-14-5-1-3-7-19(14)25/h1-12,26,29H,13H2/t23-/m1/s1
InChIKeyIGFMJABRPWAKLI-HSZRJFAPSA-N
XLogP5.48
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.20
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-5-bromo-1-ethyl-3-hydroxy-3-(1H-indol-3-yl)indol-2-one
CID 1289741
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CID 41145231
(3S)-5-chloro-3-hydroxy-3-(1H-indol-3-yl)-1-[(2-methylphenyl)methyl]indol-2-one
CID 7275526
1-benzyl-3-(5-bromo-1H-indol-3-yl)-5-chloro-3-hydroxyindol-2-one
CID 118710088
(3R)-3-hydroxy-3-(1H-indol-3-yl)-1-(thiophen-2-ylmethyl)indol-2-one
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CID 3708416
5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-(2-phenylethyl)indol-2-one
CID 3751014
1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-methylindol-2-one
CID 164523817
1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one
CID 102334862
(3S)-3-hydroxy-3-(1H-indol-3-yl)-1H-indol-2-one
CID 757506
1-benzyl-5-bromo-3,3-difluoroindol-2-one
CID 102306574
N-[(2-bromophenyl)methyl]-3-(1H-indol-3-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-1-[(2-bromophenyl)methyl]-3-hydroxy-3-(1H-indol-3-yl)indol-2-one?
The IUPAC name of (3S)-5-bromo-1-[(2-bromophenyl)methyl]-3-hydroxy-3-(1H-indol-3-yl)indol-2-one (CID 41339183) is (3S)-5-bromo-1-[(2-bromophenyl)methyl]-3-hydroxy-3-(1H-indol-3-yl)indol-2-one.
What is the SMILES notation for (3S)-5-bromo-1-[(2-bromophenyl)methyl]-3-hydroxy-3-(1H-indol-3-yl)indol-2-one?
The canonical SMILES for (3S)-5-bromo-1-[(2-bromophenyl)methyl]-3-hydroxy-3-(1H-indol-3-yl)indol-2-one is O=C1N(Cc2ccccc2Br)c2ccc(Br)cc2[C@@]1(O)c1c[nH]c2ccccc12.
What is the InChIKey of (3S)-5-bromo-1-[(2-bromophenyl)methyl]-3-hydroxy-3-(1H-indol-3-yl)indol-2-one?
The InChIKey is IGFMJABRPWAKLI-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H16Br2N2O2/c24-15-9-10-21-17(11-15)23(29,18-12-26-20-8-4-2-6-16(18)20)22(28)27(21)13-14-5-1-3-7-19(14)25/h1-12,26,29H,13H2/t23-/m1/s1.
What are the key properties of (3S)-5-bromo-1-[(2-bromophenyl)methyl]-3-hydroxy-3-(1H-indol-3-yl)indol-2-one?
(3S)-5-bromo-1-[(2-bromophenyl)methyl]-3-hydroxy-3-(1H-indol-3-yl)indol-2-one has a molecular weight of 512.20 g/mol, XLogP of 5.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-1-[(2-bromophenyl)methyl]-3-hydroxy-3-(1H-indol-3-yl)indol-2-one is sourced from PubChem (CID 41339183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).