3-amino-6-bromo-3-(4-methoxyphenyl)-1-tritylindol-2-one

C34H27BrN2O2 — CID 175254131

IUPAC3-amino-6-bromo-3-(4-methoxyphenyl)-1-tritylindol-2-one
SMILESCOc1ccc(C2(N)C(=O)N(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C34H27BrN2O2/c1-39-29-20-17-24(18-21-29)33(36)30-22-19-28(35)23-31(30)37(32(33)38)34(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-23H,36H2,1H3
InChIKeyRNKNKGCTTHMILC-UHFFFAOYSA-N
MW575.51 g/mol
LogP7.00
Rot. Bonds6

About 3-amino-6-bromo-3-(4-methoxyphenyl)-1-tritylindol-2-one

3-amino-6-bromo-3-(4-methoxyphenyl)-1-tritylindol-2-one (PubChem CID 175254131) has the molecular formula C34H27BrN2O2 and a molecular weight of 575.51 g/mol. Its IUPAC name is 3-amino-6-bromo-3-(4-methoxyphenyl)-1-tritylindol-2-one.

Molecular Properties

Compound Name3-amino-6-bromo-3-(4-methoxyphenyl)-1-tritylindol-2-one
PubChem CID175254131
Molecular FormulaC34H27BrN2O2
Molecular Weight575.51 g/mol
Exact Mass574.13
IUPAC Name3-amino-6-bromo-3-(4-methoxyphenyl)-1-tritylindol-2-one
SMILESCOc1ccc(C2(N)C(=O)N(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C34H27BrN2O2/c1-39-29-20-17-24(18-21-29)33(36)30-22-19-28(35)23-31(30)37(32(33)38)34(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-23H,36H2,1H3
InChIKeyRNKNKGCTTHMILC-UHFFFAOYSA-N
XLogP7.00
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.51
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromo-3-(4-methoxyphenyl)-1-tritylindol-2-one?
The IUPAC name of 3-amino-6-bromo-3-(4-methoxyphenyl)-1-tritylindol-2-one (CID 175254131) is 3-amino-6-bromo-3-(4-methoxyphenyl)-1-tritylindol-2-one.
What is the SMILES notation for 3-amino-6-bromo-3-(4-methoxyphenyl)-1-tritylindol-2-one?
The canonical SMILES for 3-amino-6-bromo-3-(4-methoxyphenyl)-1-tritylindol-2-one is COc1ccc(C2(N)C(=O)N(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc(Br)ccc32)cc1.
What is the InChIKey of 3-amino-6-bromo-3-(4-methoxyphenyl)-1-tritylindol-2-one?
The InChIKey is RNKNKGCTTHMILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27BrN2O2/c1-39-29-20-17-24(18-21-29)33(36)30-22-19-28(35)23-31(30)37(32(33)38)34(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-23H,36H2,1H3.
What are the key properties of 3-amino-6-bromo-3-(4-methoxyphenyl)-1-tritylindol-2-one?
3-amino-6-bromo-3-(4-methoxyphenyl)-1-tritylindol-2-one has a molecular weight of 575.51 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromo-3-(4-methoxyphenyl)-1-tritylindol-2-one is sourced from PubChem (CID 175254131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).