methyl 6-bromo-2-[2-(4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate

C24H16BrFN2O3 — CID 139554536

IUPACmethyl 6-bromo-2-[2-(4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate
SMILESCOC(=O)C1(c2c(-c3ccc(F)cc3)[nH]c3ccccc23)Nc2cc(Br)ccc2C1=O
InChIInChI=1S/C24H16BrFN2O3/c1-31-23(30)24(22(29)17-11-8-14(25)12-19(17)28-24)20-16-4-2-3-5-18(16)27-21(20)13-6-9-15(26)10-7-13/h2-12,27-28H,1H3
InChIKeyTVQHNPPAPJMOCK-UHFFFAOYSA-N
MW479.31 g/mol
LogP5.41
Rot. Bonds3

About methyl 6-bromo-2-[2-(4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate

methyl 6-bromo-2-[2-(4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate (PubChem CID 139554536) has the molecular formula C24H16BrFN2O3 and a molecular weight of 479.31 g/mol. Its IUPAC name is methyl 6-bromo-2-[2-(4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-[2-(4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate
PubChem CID139554536
Molecular FormulaC24H16BrFN2O3
Molecular Weight479.31 g/mol
Exact Mass478.03
IUPAC Namemethyl 6-bromo-2-[2-(4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate
SMILESCOC(=O)C1(c2c(-c3ccc(F)cc3)[nH]c3ccccc23)Nc2cc(Br)ccc2C1=O
InChIInChI=1S/C24H16BrFN2O3/c1-31-23(30)24(22(29)17-11-8-14(25)12-19(17)28-24)20-16-4-2-3-5-18(16)27-21(20)13-6-9-15(26)10-7-13/h2-12,27-28H,1H3
InChIKeyTVQHNPPAPJMOCK-UHFFFAOYSA-N
XLogP5.41
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.31
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 6-bromo-2-[2-(4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate with MolForge

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Related Compounds

methyl 6-bromo-2-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate
CID 139554538
methyl 2-(4-bromophenyl)-5-fluoro-1H-indole-3-carboxylate
CID 172606531
ethyl (2R)-5-bromo-2-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate
CID 139091252
N-(2-bromophenyl)-2-[2-(4-fluorophenyl)-1H-indol-3-yl]acetamide
CID 10070927
methyl 2-(1-benzylindol-3-yl)-6-chloro-3-oxo-1H-indole-2-carboxylate
CID 155482469
6-bromo-2-methoxy-2-methyl-1H-indol-3-one
CID 15915773
1-(2,4-dimethoxyphenyl)-3-[2-(4-fluorophenyl)-1H-indol-3-yl]urea
CID 53114241
3-[2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9083531
methyl 6-fluoro-3-oxo-2-prop-2-enyl-1H-indole-2-carboxylate
CID 142664213
3-[2-(4-fluorophenyl)-1H-indol-3-yl]-N-propan-2-ylpropanamide
CID 51229084
2-(4-ethylphenyl)-2-[2-(4-ethylphenyl)-1H-indol-3-yl]-1H-indol-3-one
CID 155664466
3-amino-2-(2,4-dibromophenyl)-1H-quinolin-4-one
CID 166439878

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-[2-(4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate?
The IUPAC name of methyl 6-bromo-2-[2-(4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate (CID 139554536) is methyl 6-bromo-2-[2-(4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-[2-(4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate?
The canonical SMILES for methyl 6-bromo-2-[2-(4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate is COC(=O)C1(c2c(-c3ccc(F)cc3)[nH]c3ccccc23)Nc2cc(Br)ccc2C1=O.
What is the InChIKey of methyl 6-bromo-2-[2-(4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate?
The InChIKey is TVQHNPPAPJMOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrFN2O3/c1-31-23(30)24(22(29)17-11-8-14(25)12-19(17)28-24)20-16-4-2-3-5-18(16)27-21(20)13-6-9-15(26)10-7-13/h2-12,27-28H,1H3.
What are the key properties of methyl 6-bromo-2-[2-(4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate?
methyl 6-bromo-2-[2-(4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate has a molecular weight of 479.31 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-[2-(4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate is sourced from PubChem (CID 139554536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).