1-ditert-butylphosphoryl-6-(3,4-dimethoxyphenyl)indole

C24H32NO3P — CID 134851267

IUPAC1-ditert-butylphosphoryl-6-(3,4-dimethoxyphenyl)indole
SMILESCOc1ccc(-c2ccc3ccn(P(=O)(C(C)(C)C)C(C)(C)C)c3c2)cc1OC
InChIInChI=1S/C24H32NO3P/c1-23(2,3)29(26,24(4,5)6)25-14-13-17-9-10-18(15-20(17)25)19-11-12-21(27-7)22(16-19)28-8/h9-16H,1-8H3
InChIKeyVIAYIAITBAMBHP-UHFFFAOYSA-N
MW413.50 g/mol
LogP7.05
Rot. Bonds4

About 1-ditert-butylphosphoryl-6-(3,4-dimethoxyphenyl)indole

1-ditert-butylphosphoryl-6-(3,4-dimethoxyphenyl)indole (PubChem CID 134851267) has the molecular formula C24H32NO3P and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-ditert-butylphosphoryl-6-(3,4-dimethoxyphenyl)indole.

Molecular Properties

Compound Name1-ditert-butylphosphoryl-6-(3,4-dimethoxyphenyl)indole
PubChem CID134851267
Molecular FormulaC24H32NO3P
Molecular Weight413.50 g/mol
Exact Mass413.21
IUPAC Name1-ditert-butylphosphoryl-6-(3,4-dimethoxyphenyl)indole
SMILESCOc1ccc(-c2ccc3ccn(P(=O)(C(C)(C)C)C(C)(C)C)c3c2)cc1OC
InChIInChI=1S/C24H32NO3P/c1-23(2,3)29(26,24(4,5)6)25-14-13-17-9-10-18(15-20(17)25)19-11-12-21(27-7)22(16-19)28-8/h9-16H,1-8H3
InChIKeyVIAYIAITBAMBHP-UHFFFAOYSA-N
XLogP7.05
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ditert-butylphosphoryl-6-(3,4-dimethoxyphenyl)indole?
The IUPAC name of 1-ditert-butylphosphoryl-6-(3,4-dimethoxyphenyl)indole (CID 134851267) is 1-ditert-butylphosphoryl-6-(3,4-dimethoxyphenyl)indole.
What is the SMILES notation for 1-ditert-butylphosphoryl-6-(3,4-dimethoxyphenyl)indole?
The canonical SMILES for 1-ditert-butylphosphoryl-6-(3,4-dimethoxyphenyl)indole is COc1ccc(-c2ccc3ccn(P(=O)(C(C)(C)C)C(C)(C)C)c3c2)cc1OC.
What is the InChIKey of 1-ditert-butylphosphoryl-6-(3,4-dimethoxyphenyl)indole?
The InChIKey is VIAYIAITBAMBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32NO3P/c1-23(2,3)29(26,24(4,5)6)25-14-13-17-9-10-18(15-20(17)25)19-11-12-21(27-7)22(16-19)28-8/h9-16H,1-8H3.
What are the key properties of 1-ditert-butylphosphoryl-6-(3,4-dimethoxyphenyl)indole?
1-ditert-butylphosphoryl-6-(3,4-dimethoxyphenyl)indole has a molecular weight of 413.50 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ditert-butylphosphoryl-6-(3,4-dimethoxyphenyl)indole is sourced from PubChem (CID 134851267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).