N-benzyl-2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]acetamide;2-[(3Z)-3-[[3,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]-N-(furan-2-ylmethyl)acetamide

C91H94BF3N4O14 — CID 163810347

IUPACN-benzyl-2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]acetamide;2-[(3Z)-3-[[3,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCOc1cc(/C=C2/C(C)=C(CC(=O)NCc3cccnc3)c3cc(F)ccc32)cc(OC)c1B1OC(C)(C)C(C)(C)O1.COc1cc(C2(C3C(C)=C(CC(=O)NCc4ccccc4)c4cc(F)ccc43)CC2)cc(OC)c1O.COc1cc(C2(C3C(C)=C(CC(=O)NCc4ccco4)c4cc(F)ccc43)CC2)cc(OC)c1O
InChIInChI=1S/C33H36BFN2O5.C30H30FNO4.C28H28FNO5/c1-20-25(13-22-14-28(39-6)31(29(15-22)40-7)34-41-32(2,3)33(4,5)42-34)24-11-10-23(35)16-27(24)26(20)17-30(38)37-19-21-9-8-12-36-18-21;1-18-23(16-27(33)32-17-19-7-5-4-6-8-19)24-15-21(31)9-10-22(24)28(18)30(11-12-30)20-13-25(35-2)29(34)26(14-20)36-3;1-16-21(14-25(31)30-15-19-5-4-10-35-19)22-13-18(29)6-7-20(22)26(16)28(8-9-28)17-11-23(33-2)27(32)24(12-17)34-3/h8-16,18H,17,19H2,1-7H3,(H,37,38);4-10,13-15,28,34H,11-12,16-17H2,1-3H3,(H,32,33);4-7,10-13,26,32H,8-9,14-15H2,1-3H3,(H,30,31)/b25-13-;;
InChIKeyNMRUDDDQJOZLRY-RBQHEUABSA-N
MW1535.57 g/mol
LogP16.88
Rot. Bonds24

About N-benzyl-2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]acetamide;2-[(3Z)-3-[[3,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]-N-(furan-2-ylmethyl)acetamide

N-benzyl-2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]acetamide;2-[(3Z)-3-[[3,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 163810347) has the molecular formula C91H94BF3N4O14 and a molecular weight of 1535.57 g/mol. Its IUPAC name is N-benzyl-2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]acetamide;2-[(3Z)-3-[[3,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]acetamide;2-[(3Z)-3-[[3,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID163810347
Molecular FormulaC91H94BF3N4O14
Molecular Weight1535.57 g/mol
Exact Mass1534.68
IUPAC NameN-benzyl-2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]acetamide;2-[(3Z)-3-[[3,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCOc1cc(/C=C2/C(C)=C(CC(=O)NCc3cccnc3)c3cc(F)ccc32)cc(OC)c1B1OC(C)(C)C(C)(C)O1.COc1cc(C2(C3C(C)=C(CC(=O)NCc4ccccc4)c4cc(F)ccc43)CC2)cc(OC)c1O.COc1cc(C2(C3C(C)=C(CC(=O)NCc4ccco4)c4cc(F)ccc43)CC2)cc(OC)c1O
InChIInChI=1S/C33H36BFN2O5.C30H30FNO4.C28H28FNO5/c1-20-25(13-22-14-28(39-6)31(29(15-22)40-7)34-41-32(2,3)33(4,5)42-34)24-11-10-23(35)16-27(24)26(20)17-30(38)37-19-21-9-8-12-36-18-21;1-18-23(16-27(33)32-17-19-7-5-4-6-8-19)24-15-21(31)9-10-22(24)28(18)30(11-12-30)20-13-25(35-2)29(34)26(14-20)36-3;1-16-21(14-25(31)30-15-19-5-4-10-35-19)22-13-18(29)6-7-20(22)26(16)28(8-9-28)17-11-23(33-2)27(32)24(12-17)34-3/h8-16,18H,17,19H2,1-7H3,(H,37,38);4-10,13-15,28,34H,11-12,16-17H2,1-3H3,(H,32,33);4-7,10-13,26,32H,8-9,14-15H2,1-3H3,(H,30,31)/b25-13-;;
InChIKeyNMRUDDDQJOZLRY-RBQHEUABSA-N
XLogP16.88
TPSA227.63 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001535.57
LogP ≤ 516.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-benzyl-2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]acetamide;2-[(3Z)-3-[[3,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]-N-(furan-2-ylmethyl)acetamide with MolForge

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Related Compounds

[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)-3-[[4-[2-(dimethylamino)ethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 150166514
N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]furan-2-carboxamide
CID 148677503
[4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid
CID 163852326
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)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 121393630
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
(4-nitrophenyl) 3-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]propanoate
CID 121422987
N-benzyl-2-[(3E)-6-fluoro-2-methyl-3-(pyridin-4-ylmethylidene)inden-1-yl]acetamide;hydrochloride
CID 6507936
2-[2-(ethenylamino)ethylamino]-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 154936761
2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]anilino]acetic acid
CID 151627073
[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate
CID 175053323

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]acetamide;2-[(3Z)-3-[[3,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of N-benzyl-2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]acetamide;2-[(3Z)-3-[[3,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]-N-(furan-2-ylmethyl)acetamide (CID 163810347) is N-benzyl-2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]acetamide;2-[(3Z)-3-[[3,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]acetamide;2-[(3Z)-3-[[3,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for N-benzyl-2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]acetamide;2-[(3Z)-3-[[3,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]-N-(furan-2-ylmethyl)acetamide is COc1cc(/C=C2/C(C)=C(CC(=O)NCc3cccnc3)c3cc(F)ccc32)cc(OC)c1B1OC(C)(C)C(C)(C)O1.COc1cc(C2(C3C(C)=C(CC(=O)NCc4ccccc4)c4cc(F)ccc43)CC2)cc(OC)c1O.COc1cc(C2(C3C(C)=C(CC(=O)NCc4ccco4)c4cc(F)ccc43)CC2)cc(OC)c1O.
What is the InChIKey of N-benzyl-2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]acetamide;2-[(3Z)-3-[[3,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is NMRUDDDQJOZLRY-RBQHEUABSA-N. The full InChI is InChI=1S/C33H36BFN2O5.C30H30FNO4.C28H28FNO5/c1-20-25(13-22-14-28(39-6)31(29(15-22)40-7)34-41-32(2,3)33(4,5)42-34)24-11-10-23(35)16-27(24)26(20)17-30(38)37-19-21-9-8-12-36-18-21;1-18-23(16-27(33)32-17-19-7-5-4-6-8-19)24-15-21(31)9-10-22(24)28(18)30(11-12-30)20-13-25(35-2)29(34)26(14-20)36-3;1-16-21(14-25(31)30-15-19-5-4-10-35-19)22-13-18(29)6-7-20(22)26(16)28(8-9-28)17-11-23(33-2)27(32)24(12-17)34-3/h8-16,18H,17,19H2,1-7H3,(H,37,38);4-10,13-15,28,34H,11-12,16-17H2,1-3H3,(H,32,33);4-7,10-13,26,32H,8-9,14-15H2,1-3H3,(H,30,31)/b25-13-;;.
What are the key properties of N-benzyl-2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]acetamide;2-[(3Z)-3-[[3,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]-N-(furan-2-ylmethyl)acetamide?
N-benzyl-2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]acetamide;2-[(3Z)-3-[[3,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 1535.57 g/mol, XLogP of 16.88, 24 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]acetamide;2-[(3Z)-3-[[3,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 163810347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).