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

C24H15BrClFN2O3 — CID 139554538

IUPACmethyl 6-bromo-2-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate
SMILESCOC(=O)C1(c2c(-c3ccc(F)c(Cl)c3)[nH]c3ccccc23)Nc2cc(Br)ccc2C1=O
InChIInChI=1S/C24H15BrClFN2O3/c1-32-23(31)24(22(30)15-8-7-13(25)11-19(15)29-24)20-14-4-2-3-5-18(14)28-21(20)12-6-9-17(27)16(26)10-12/h2-11,28-29H,1H3
InChIKeyPSSPSYGESXXSPN-UHFFFAOYSA-N
MW513.75 g/mol
LogP6.07
Rot. Bonds3

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

methyl 6-bromo-2-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate (PubChem CID 139554538) has the molecular formula C24H15BrClFN2O3 and a molecular weight of 513.75 g/mol. Its IUPAC name is methyl 6-bromo-2-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate
PubChem CID139554538
Molecular FormulaC24H15BrClFN2O3
Molecular Weight513.75 g/mol
Exact Mass511.99
IUPAC Namemethyl 6-bromo-2-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate
SMILESCOC(=O)C1(c2c(-c3ccc(F)c(Cl)c3)[nH]c3ccccc23)Nc2cc(Br)ccc2C1=O
InChIInChI=1S/C24H15BrClFN2O3/c1-32-23(31)24(22(30)15-8-7-13(25)11-19(15)29-24)20-14-4-2-3-5-18(14)28-21(20)12-6-9-17(27)16(26)10-12/h2-11,28-29H,1H3
InChIKeyPSSPSYGESXXSPN-UHFFFAOYSA-N
XLogP6.07
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.75
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate?
The IUPAC name of methyl 6-bromo-2-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate (CID 139554538) is methyl 6-bromo-2-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate?
The canonical SMILES for methyl 6-bromo-2-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate is COC(=O)C1(c2c(-c3ccc(F)c(Cl)c3)[nH]c3ccccc23)Nc2cc(Br)ccc2C1=O.
What is the InChIKey of methyl 6-bromo-2-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate?
The InChIKey is PSSPSYGESXXSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrClFN2O3/c1-32-23(31)24(22(30)15-8-7-13(25)11-19(15)29-24)20-14-4-2-3-5-18(14)28-21(20)12-6-9-17(27)16(26)10-12/h2-11,28-29H,1H3.
What are the key properties of methyl 6-bromo-2-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate?
methyl 6-bromo-2-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate has a molecular weight of 513.75 g/mol, XLogP of 6.07, 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-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate is sourced from PubChem (CID 139554538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).