2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C27H27FN2O4 — CID 159473927

IUPAC2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCOc1cc(C=C2C(C)=C(CC(=O)NCc3cccn3C)c3cc(F)ccc32)cc(OC)c1O
InChIInChI=1S/C27H27FN2O4/c1-16-21(10-17-11-24(33-3)27(32)25(12-17)34-4)20-8-7-18(28)13-23(20)22(16)14-26(31)29-15-19-6-5-9-30(19)2/h5-13,32H,14-15H2,1-4H3,(H,29,31)
InChIKeyGEGVKQRPGNRAIH-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.92
Rot. Bonds7

About 2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 159473927) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is 2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID159473927
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCOc1cc(C=C2C(C)=C(CC(=O)NCc3cccn3C)c3cc(F)ccc32)cc(OC)c1O
InChIInChI=1S/C27H27FN2O4/c1-16-21(10-17-11-24(33-3)27(32)25(12-17)34-4)20-8-7-18(28)13-23(20)22(16)14-26(31)29-15-19-6-5-9-30(19)2/h5-13,32H,14-15H2,1-4H3,(H,29,31)
InChIKeyGEGVKQRPGNRAIH-UHFFFAOYSA-N
XLogP4.92
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3E)-3-[(3,5-dimethoxy-4-sulfanylphenyl)methylidene]-6-fluoro-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 121417845
[4-[[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate
CID 134247474
[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate
CID 121423145
2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(1H-pyrrol-2-ylmethyl)acetamide
CID 140722051
2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]phenyl]acetic acid
CID 153356392
methyl 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetate
CID 146909263
N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-2-(1,3-thiazol-5-yl)acetamide
CID 147971095
2-[(3Z)-6-fluoro-3-[[4-hydroxy-3-methoxy-5-(trifluoromethoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide
CID 150960311
2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(2-methylphenyl)acetamide
CID 121418205
N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]furan-2-carboxamide
CID 148677503
2-[4-[(Z)-[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid
CID 150642105
2-[(3Z)-6-fluoro-3-[(7-hydroxy-1,3-benzodioxol-5-yl)methylidene]-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide;2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide;2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(1H-pyrrol-2-ylmethyl)acetamide;2-[(3Z)-3-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 169429745

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of 2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 159473927) is 2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is COc1cc(C=C2C(C)=C(CC(=O)NCc3cccn3C)c3cc(F)ccc32)cc(OC)c1O.
What is the InChIKey of 2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is GEGVKQRPGNRAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-16-21(10-17-11-24(33-3)27(32)25(12-17)34-4)20-8-7-18(28)13-23(20)22(16)14-26(31)29-15-19-6-5-9-30(19)2/h5-13,32H,14-15H2,1-4H3,(H,29,31).
What are the key properties of 2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 462.52 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 159473927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).