N-benzyl-2-[(3Z)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]ethanamine

C29H30FNO3 — CID 66570844

IUPACN-benzyl-2-[(3Z)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]ethanamine
SMILESCOc1cc(/C=C2/C(C)=C(CCNCc3ccccc3)c3cc(F)ccc32)cc(OC)c1OC
InChIInChI=1S/C29H30FNO3/c1-19-23(12-13-31-18-20-8-6-5-7-9-20)26-17-22(30)10-11-24(26)25(19)14-21-15-27(32-2)29(34-4)28(16-21)33-3/h5-11,14-17,31H,12-13,18H2,1-4H3/b25-14-
InChIKeyPXUIOZDYIYBCMC-QFEZKATASA-N
MW459.56 g/mol
LogP6.36
Rot. Bonds9

About N-benzyl-2-[(3Z)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]ethanamine

N-benzyl-2-[(3Z)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]ethanamine (PubChem CID 66570844) has the molecular formula C29H30FNO3 and a molecular weight of 459.56 g/mol. Its IUPAC name is N-benzyl-2-[(3Z)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-[(3Z)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]ethanamine
PubChem CID66570844
Molecular FormulaC29H30FNO3
Molecular Weight459.56 g/mol
Exact Mass459.22
IUPAC NameN-benzyl-2-[(3Z)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]ethanamine
SMILESCOc1cc(/C=C2/C(C)=C(CCNCc3ccccc3)c3cc(F)ccc32)cc(OC)c1OC
InChIInChI=1S/C29H30FNO3/c1-19-23(12-13-31-18-20-8-6-5-7-9-20)26-17-22(30)10-11-24(26)25(19)14-21-15-27(32-2)29(34-4)28(16-21)33-3/h5-11,14-17,31H,12-13,18H2,1-4H3/b25-14-
InChIKeyPXUIOZDYIYBCMC-QFEZKATASA-N
XLogP6.36
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.56
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-benzyl-2-[(3Z)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride
CID 22457010
2-[4-[(Z)-(3-ethyl-5-fluoro-2-methylinden-1-ylidene)methyl]-2,6-dimethoxyphenoxy]acetaldehyde
CID 153356409
N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]furan-2-carboxamide
CID 148677503
2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 159473927
methyl 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetate
CID 146909263
2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(2-methylphenyl)acetamide
CID 121418205
2-[(3E)-3-[(3,5-dimethoxy-4-sulfanylphenyl)methylidene]-6-fluoro-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 121417845
2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(1H-pyrrol-2-ylmethyl)acetamide
CID 140722051
2-[(3Z)-3-[[4-[2-(dimethylamino)ethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 150166514
[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate
CID 175054234
2-[(3Z)-6-fluoro-3-[(4-hydroxy-3-methoxy-5-propylphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 121424101
[4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 121418245

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3Z)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]ethanamine?
The IUPAC name of N-benzyl-2-[(3Z)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]ethanamine (CID 66570844) is N-benzyl-2-[(3Z)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]ethanamine.
What is the SMILES notation for N-benzyl-2-[(3Z)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]ethanamine?
The canonical SMILES for N-benzyl-2-[(3Z)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]ethanamine is COc1cc(/C=C2/C(C)=C(CCNCc3ccccc3)c3cc(F)ccc32)cc(OC)c1OC.
What is the InChIKey of N-benzyl-2-[(3Z)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]ethanamine?
The InChIKey is PXUIOZDYIYBCMC-QFEZKATASA-N. The full InChI is InChI=1S/C29H30FNO3/c1-19-23(12-13-31-18-20-8-6-5-7-9-20)26-17-22(30)10-11-24(26)25(19)14-21-15-27(32-2)29(34-4)28(16-21)33-3/h5-11,14-17,31H,12-13,18H2,1-4H3/b25-14-.
What are the key properties of N-benzyl-2-[(3Z)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]ethanamine?
N-benzyl-2-[(3Z)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]ethanamine has a molecular weight of 459.56 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3Z)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]ethanamine is sourced from PubChem (CID 66570844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).