[2-[4-[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3-methylphenyl] dihydrogen phosphate

C32H34N3O6P — CID 11387722

IUPAC[2-[4-[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3-methylphenyl] dihydrogen phosphate
SMILESCOC1=CC(c2cc3ccccc3n2C(=O)CC(C)(C)c2c(C)cccc2OP(=O)(O)O)=N/C1=C\c1[nH]c(C)cc1C
InChIInChI=1S/C32H34N3O6P/c1-19-10-9-13-28(41-42(37,38)39)31(19)32(4,5)18-30(36)35-26-12-8-7-11-22(26)15-27(35)24-17-29(40-6)25(34-24)16-23-20(2)14-21(3)33-23/h7-17,33H,18H2,1-6H3,(H2,37,38,39)/b25-16-
InChIKeyFNZLLIZPPQBOPF-XYGWBWBKSA-N
MW587.61 g/mol
LogP6.75
Rot. Bonds8

About [2-[4-[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3-methylphenyl] dihydrogen phosphate

[2-[4-[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3-methylphenyl] dihydrogen phosphate (PubChem CID 11387722) has the molecular formula C32H34N3O6P and a molecular weight of 587.61 g/mol. Its IUPAC name is [2-[4-[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3-methylphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[4-[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3-methylphenyl] dihydrogen phosphate
PubChem CID11387722
Molecular FormulaC32H34N3O6P
Molecular Weight587.61 g/mol
Exact Mass587.22
IUPAC Name[2-[4-[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3-methylphenyl] dihydrogen phosphate
SMILESCOC1=CC(c2cc3ccccc3n2C(=O)CC(C)(C)c2c(C)cccc2OP(=O)(O)O)=N/C1=C\c1[nH]c(C)cc1C
InChIInChI=1S/C32H34N3O6P/c1-19-10-9-13-28(41-42(37,38)39)31(19)32(4,5)18-30(36)35-26-12-8-7-11-22(26)15-27(35)24-17-29(40-6)25(34-24)16-23-20(2)14-21(3)33-23/h7-17,33H,18H2,1-6H3,(H2,37,38,39)/b25-16-
InChIKeyFNZLLIZPPQBOPF-XYGWBWBKSA-N
XLogP6.75
TPSA126.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.61
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3-methylphenyl] dihydrogen phosphate?
The IUPAC name of [2-[4-[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3-methylphenyl] dihydrogen phosphate (CID 11387722) is [2-[4-[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3-methylphenyl] dihydrogen phosphate.
What is the SMILES notation for [2-[4-[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3-methylphenyl] dihydrogen phosphate?
The canonical SMILES for [2-[4-[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3-methylphenyl] dihydrogen phosphate is COC1=CC(c2cc3ccccc3n2C(=O)CC(C)(C)c2c(C)cccc2OP(=O)(O)O)=N/C1=C\c1[nH]c(C)cc1C.
What is the InChIKey of [2-[4-[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3-methylphenyl] dihydrogen phosphate?
The InChIKey is FNZLLIZPPQBOPF-XYGWBWBKSA-N. The full InChI is InChI=1S/C32H34N3O6P/c1-19-10-9-13-28(41-42(37,38)39)31(19)32(4,5)18-30(36)35-26-12-8-7-11-22(26)15-27(35)24-17-29(40-6)25(34-24)16-23-20(2)14-21(3)33-23/h7-17,33H,18H2,1-6H3,(H2,37,38,39)/b25-16-.
What are the key properties of [2-[4-[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3-methylphenyl] dihydrogen phosphate?
[2-[4-[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3-methylphenyl] dihydrogen phosphate has a molecular weight of 587.61 g/mol, XLogP of 6.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3-methylphenyl] dihydrogen phosphate is sourced from PubChem (CID 11387722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).