[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl bis(prop-2-enyl) phosphate

C28H31N2O9P — CID 89320778

IUPAC[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl bis(prop-2-enyl) phosphate
SMILESC=CCOP(=O)(OCC=C)OCn1nc(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)c(C#CC)c21
InChIInChI=1S/C28H31N2O9P/c1-8-11-20-22(33-4)13-12-21-25(27(31)19-16-23(34-5)28(36-7)24(17-19)35-6)29-30(26(20)21)18-39-40(32,37-14-9-2)38-15-10-3/h9-10,12-13,16-17H,2-3,14-15,18H2,1,4-7H3
InChIKeyQYMPTLINTHFJEL-UHFFFAOYSA-N
MW570.54 g/mol
LogP5.16
Rot. Bonds15

About [6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl bis(prop-2-enyl) phosphate

[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl bis(prop-2-enyl) phosphate (PubChem CID 89320778) has the molecular formula C28H31N2O9P and a molecular weight of 570.54 g/mol. Its IUPAC name is [6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl bis(prop-2-enyl) phosphate.

Molecular Properties

Compound Name[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl bis(prop-2-enyl) phosphate
PubChem CID89320778
Molecular FormulaC28H31N2O9P
Molecular Weight570.54 g/mol
Exact Mass570.18
IUPAC Name[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl bis(prop-2-enyl) phosphate
SMILESC=CCOP(=O)(OCC=C)OCn1nc(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)c(C#CC)c21
InChIInChI=1S/C28H31N2O9P/c1-8-11-20-22(33-4)13-12-21-25(27(31)19-16-23(34-5)28(36-7)24(17-19)35-6)29-30(26(20)21)18-39-40(32,37-14-9-2)38-15-10-3/h9-10,12-13,16-17H,2-3,14-15,18H2,1,4-7H3
InChIKeyQYMPTLINTHFJEL-UHFFFAOYSA-N
XLogP5.16
TPSA116.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.54
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl bis(prop-2-enyl) phosphate?
The IUPAC name of [6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl bis(prop-2-enyl) phosphate (CID 89320778) is [6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl bis(prop-2-enyl) phosphate.
What is the SMILES notation for [6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl bis(prop-2-enyl) phosphate?
The canonical SMILES for [6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl bis(prop-2-enyl) phosphate is C=CCOP(=O)(OCC=C)OCn1nc(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)c(C#CC)c21.
What is the InChIKey of [6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl bis(prop-2-enyl) phosphate?
The InChIKey is QYMPTLINTHFJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N2O9P/c1-8-11-20-22(33-4)13-12-21-25(27(31)19-16-23(34-5)28(36-7)24(17-19)35-6)29-30(26(20)21)18-39-40(32,37-14-9-2)38-15-10-3/h9-10,12-13,16-17H,2-3,14-15,18H2,1,4-7H3.
What are the key properties of [6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl bis(prop-2-enyl) phosphate?
[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl bis(prop-2-enyl) phosphate has a molecular weight of 570.54 g/mol, XLogP of 5.16, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl bis(prop-2-enyl) phosphate is sourced from PubChem (CID 89320778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).