(3E)-3-[(5-dimethylphosphoryl-1H-pyrrol-2-yl)methylidene]-5-methoxy-1H-indol-2-one

C16H17N2O3P — CID 23398037

IUPAC(3E)-3-[(5-dimethylphosphoryl-1H-pyrrol-2-yl)methylidene]-5-methoxy-1H-indol-2-one
SMILESCOc1ccc2c(c1)/C(=C\c1ccc(P(C)(C)=O)[nH]1)C(=O)N2
InChIInChI=1S/C16H17N2O3P/c1-21-11-5-6-14-12(9-11)13(16(19)18-14)8-10-4-7-15(17-10)22(2,3)20/h4-9,17H,1-3H3,(H,18,19)/b13-8+
InChIKeyPAUAKYHYEDCJBN-MDWZMJQESA-N
MW316.30 g/mol
LogP2.76
Rot. Bonds3

About (3E)-3-[(5-dimethylphosphoryl-1H-pyrrol-2-yl)methylidene]-5-methoxy-1H-indol-2-one

(3E)-3-[(5-dimethylphosphoryl-1H-pyrrol-2-yl)methylidene]-5-methoxy-1H-indol-2-one (PubChem CID 23398037) has the molecular formula C16H17N2O3P and a molecular weight of 316.30 g/mol. Its IUPAC name is (3E)-3-[(5-dimethylphosphoryl-1H-pyrrol-2-yl)methylidene]-5-methoxy-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(5-dimethylphosphoryl-1H-pyrrol-2-yl)methylidene]-5-methoxy-1H-indol-2-one
PubChem CID23398037
Molecular FormulaC16H17N2O3P
Molecular Weight316.30 g/mol
Exact Mass316.10
IUPAC Name(3E)-3-[(5-dimethylphosphoryl-1H-pyrrol-2-yl)methylidene]-5-methoxy-1H-indol-2-one
SMILESCOc1ccc2c(c1)/C(=C\c1ccc(P(C)(C)=O)[nH]1)C(=O)N2
InChIInChI=1S/C16H17N2O3P/c1-21-11-5-6-14-12(9-11)13(16(19)18-14)8-10-4-7-15(17-10)22(2,3)20/h4-9,17H,1-3H3,(H,18,19)/b13-8+
InChIKeyPAUAKYHYEDCJBN-MDWZMJQESA-N
XLogP2.76
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one
CID 46887441
(3Z)-3-[(2-ethyl-1H-imidazol-5-yl)methylidene]-5-methoxy-1H-indol-2-one
CID 71155184
(3Z)-3-[(2-tert-butyl-1H-imidazol-5-yl)methylidene]-5-methoxy-1H-indol-2-one
CID 71155147
5-methoxy-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one
CID 57324222
(3E)-3-[(5-fluoro-2-methoxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 112979164
(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 118714393
(3E)-5-methoxy-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
CID 22500303
5-methoxy-3-[[2-(oxan-4-yl)-1H-imidazol-5-yl]methylidene]-1H-indol-2-one
CID 78015916
(3Z)-3-[(4-dimethoxyphosphorylphenyl)methylidene]-6-methoxy-1H-indol-2-one
CID 23398029
4-benzoyl-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
CID 69054134
3-[bis(methylsulfanyl)methylidene]-5-methoxy-1H-indol-2-one
CID 86173525
(3E)-5-methoxy-3-(morpholin-4-ylmethylidene)-1H-indol-2-one
CID 113196375

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(5-dimethylphosphoryl-1H-pyrrol-2-yl)methylidene]-5-methoxy-1H-indol-2-one?
The IUPAC name of (3E)-3-[(5-dimethylphosphoryl-1H-pyrrol-2-yl)methylidene]-5-methoxy-1H-indol-2-one (CID 23398037) is (3E)-3-[(5-dimethylphosphoryl-1H-pyrrol-2-yl)methylidene]-5-methoxy-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(5-dimethylphosphoryl-1H-pyrrol-2-yl)methylidene]-5-methoxy-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(5-dimethylphosphoryl-1H-pyrrol-2-yl)methylidene]-5-methoxy-1H-indol-2-one is COc1ccc2c(c1)/C(=C\c1ccc(P(C)(C)=O)[nH]1)C(=O)N2.
What is the InChIKey of (3E)-3-[(5-dimethylphosphoryl-1H-pyrrol-2-yl)methylidene]-5-methoxy-1H-indol-2-one?
The InChIKey is PAUAKYHYEDCJBN-MDWZMJQESA-N. The full InChI is InChI=1S/C16H17N2O3P/c1-21-11-5-6-14-12(9-11)13(16(19)18-14)8-10-4-7-15(17-10)22(2,3)20/h4-9,17H,1-3H3,(H,18,19)/b13-8+.
What are the key properties of (3E)-3-[(5-dimethylphosphoryl-1H-pyrrol-2-yl)methylidene]-5-methoxy-1H-indol-2-one?
(3E)-3-[(5-dimethylphosphoryl-1H-pyrrol-2-yl)methylidene]-5-methoxy-1H-indol-2-one has a molecular weight of 316.30 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(5-dimethylphosphoryl-1H-pyrrol-2-yl)methylidene]-5-methoxy-1H-indol-2-one is sourced from PubChem (CID 23398037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).