1,3,3-trimethyl-2-[[(2-nitrophenoxy)-phenylphosphoryl]methylidene]indole

C24H23N2O4P — CID 71902193

IUPAC1,3,3-trimethyl-2-[[(2-nitrophenoxy)-phenylphosphoryl]methylidene]indole
SMILESCN1C(=CP(=O)(Oc2ccccc2[N+](=O)[O-])c2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C24H23N2O4P/c1-24(2)19-13-7-8-14-20(19)25(3)23(24)17-31(29,18-11-5-4-6-12-18)30-22-16-10-9-15-21(22)26(27)28/h4-17H,1-3H3
InChIKeyGUWVWDUIPAYFNV-UHFFFAOYSA-N
MW434.43 g/mol
LogP5.85
Rot. Bonds5

About 1,3,3-trimethyl-2-[[(2-nitrophenoxy)-phenylphosphoryl]methylidene]indole

1,3,3-trimethyl-2-[[(2-nitrophenoxy)-phenylphosphoryl]methylidene]indole (PubChem CID 71902193) has the molecular formula C24H23N2O4P and a molecular weight of 434.43 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[[(2-nitrophenoxy)-phenylphosphoryl]methylidene]indole.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[[(2-nitrophenoxy)-phenylphosphoryl]methylidene]indole
PubChem CID71902193
Molecular FormulaC24H23N2O4P
Molecular Weight434.43 g/mol
Exact Mass434.14
IUPAC Name1,3,3-trimethyl-2-[[(2-nitrophenoxy)-phenylphosphoryl]methylidene]indole
SMILESCN1C(=CP(=O)(Oc2ccccc2[N+](=O)[O-])c2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C24H23N2O4P/c1-24(2)19-13-7-8-14-20(19)25(3)23(24)17-31(29,18-11-5-4-6-12-18)30-22-16-10-9-15-21(22)26(27)28/h4-17H,1-3H3
InChIKeyGUWVWDUIPAYFNV-UHFFFAOYSA-N
XLogP5.85
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.43
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[[(2-nitrophenoxy)-phenylphosphoryl]methylidene]indole?
The IUPAC name of 1,3,3-trimethyl-2-[[(2-nitrophenoxy)-phenylphosphoryl]methylidene]indole (CID 71902193) is 1,3,3-trimethyl-2-[[(2-nitrophenoxy)-phenylphosphoryl]methylidene]indole.
What is the SMILES notation for 1,3,3-trimethyl-2-[[(2-nitrophenoxy)-phenylphosphoryl]methylidene]indole?
The canonical SMILES for 1,3,3-trimethyl-2-[[(2-nitrophenoxy)-phenylphosphoryl]methylidene]indole is CN1C(=CP(=O)(Oc2ccccc2[N+](=O)[O-])c2ccccc2)C(C)(C)c2ccccc21.
What is the InChIKey of 1,3,3-trimethyl-2-[[(2-nitrophenoxy)-phenylphosphoryl]methylidene]indole?
The InChIKey is GUWVWDUIPAYFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N2O4P/c1-24(2)19-13-7-8-14-20(19)25(3)23(24)17-31(29,18-11-5-4-6-12-18)30-22-16-10-9-15-21(22)26(27)28/h4-17H,1-3H3.
What are the key properties of 1,3,3-trimethyl-2-[[(2-nitrophenoxy)-phenylphosphoryl]methylidene]indole?
1,3,3-trimethyl-2-[[(2-nitrophenoxy)-phenylphosphoryl]methylidene]indole has a molecular weight of 434.43 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[[(2-nitrophenoxy)-phenylphosphoryl]methylidene]indole is sourced from PubChem (CID 71902193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).