6-chloro-3-imino-1-tritylindol-2-one

C27H19ClN2O — CID 164523171

IUPAC6-chloro-3-imino-1-tritylindol-2-one
SMILES[H]/N=C1/C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C27H19ClN2O/c28-22-16-17-23-24(18-22)30(26(31)25(23)29)27(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18,29H/b29-25+
InChIKeyOMEKQIQBKUGFMR-XLVZBRSZSA-N
MW422.92 g/mol
LogP6.05
Rot. Bonds4

About 6-chloro-3-imino-1-tritylindol-2-one

6-chloro-3-imino-1-tritylindol-2-one (PubChem CID 164523171) has the molecular formula C27H19ClN2O and a molecular weight of 422.92 g/mol. Its IUPAC name is 6-chloro-3-imino-1-tritylindol-2-one.

Molecular Properties

Compound Name6-chloro-3-imino-1-tritylindol-2-one
PubChem CID164523171
Molecular FormulaC27H19ClN2O
Molecular Weight422.92 g/mol
Exact Mass422.12
IUPAC Name6-chloro-3-imino-1-tritylindol-2-one
SMILES[H]/N=C1/C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C27H19ClN2O/c28-22-16-17-23-24(18-22)30(26(31)25(23)29)27(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18,29H/b29-25+
InChIKeyOMEKQIQBKUGFMR-XLVZBRSZSA-N
XLogP6.05
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.92
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-imino-1-tritylindol-2-one?
The IUPAC name of 6-chloro-3-imino-1-tritylindol-2-one (CID 164523171) is 6-chloro-3-imino-1-tritylindol-2-one.
What is the SMILES notation for 6-chloro-3-imino-1-tritylindol-2-one?
The canonical SMILES for 6-chloro-3-imino-1-tritylindol-2-one is [H]/N=C1/C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-imino-1-tritylindol-2-one?
The InChIKey is OMEKQIQBKUGFMR-XLVZBRSZSA-N. The full InChI is InChI=1S/C27H19ClN2O/c28-22-16-17-23-24(18-22)30(26(31)25(23)29)27(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18,29H/b29-25+.
What are the key properties of 6-chloro-3-imino-1-tritylindol-2-one?
6-chloro-3-imino-1-tritylindol-2-one has a molecular weight of 422.92 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-imino-1-tritylindol-2-one is sourced from PubChem (CID 164523171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).