(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanone;(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methanone

C50H48N6O3Si — CID 158138501

IUPAC(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanone;(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methanone
SMILESC[Si](C)(C)CCOCn1nc(/C=C/c2ccccc2)c2ccc(C(=O)c3cccc(N)c3)cc21.Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1
InChIInChI=1S/C28H31N3O2Si.C22H17N3O/c1-34(2,3)17-16-33-20-31-27-19-23(28(32)22-10-7-11-24(29)18-22)13-14-25(27)26(30-31)15-12-21-8-5-4-6-9-21;23-18-8-4-7-16(13-18)22(26)17-10-11-19-20(24-25-21(19)14-17)12-9-15-5-2-1-3-6-15/h4-15,18-19H,16-17,20,29H2,1-3H3;1-14H,23H2,(H,24,25)/b15-12+;12-9+
InChIKeyFTQNJXCQZDMFEI-WUCFUVSHSA-N
MW809.06 g/mol
LogP10.88
Rot. Bonds13

About (3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanone;(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methanone

(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanone;(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methanone (PubChem CID 158138501) has the molecular formula C50H48N6O3Si and a molecular weight of 809.06 g/mol. Its IUPAC name is (3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanone;(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methanone.

Molecular Properties

Compound Name(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanone;(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methanone
PubChem CID158138501
Molecular FormulaC50H48N6O3Si
Molecular Weight809.06 g/mol
Exact Mass808.36
IUPAC Name(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanone;(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methanone
SMILESC[Si](C)(C)CCOCn1nc(/C=C/c2ccccc2)c2ccc(C(=O)c3cccc(N)c3)cc21.Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1
InChIInChI=1S/C28H31N3O2Si.C22H17N3O/c1-34(2,3)17-16-33-20-31-27-19-23(28(32)22-10-7-11-24(29)18-22)13-14-25(27)26(30-31)15-12-21-8-5-4-6-9-21;23-18-8-4-7-16(13-18)22(26)17-10-11-19-20(24-25-21(19)14-17)12-9-15-5-2-1-3-6-15/h4-15,18-19H,16-17,20,29H2,1-3H3;1-14H,23H2,(H,24,25)/b15-12+;12-9+
InChIKeyFTQNJXCQZDMFEI-WUCFUVSHSA-N
XLogP10.88
TPSA141.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.06
LogP ≤ 510.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-((1H-indazol-6-yl)methylamino)phenyl)(1-(2-methoxyethyl)-1H-indazol-3-yl)methanone
CID 44577766
Carbanthrene Red G 2B
CID 20178
2,5-dimethyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-3-carboxamide
CID 134135459
2-ethyl-5-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-3-carboxamide
CID 134140946
1,5-dimethyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-3-carboxamide
CID 134146679
(3E)-3-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one
CID 69811131
(3E)-3-[[3-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one
CID 69811132
3-[[3-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one
CID 69811134
6-(1-phenylethenyl)-3-[(E)-2-phenylethenyl]-1H-indazole;1,1,1-trifluoro-3-hydroxypropan-2-one;trimethyl-[2-[[6-(1-phenylethenyl)-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl]silane
CID 158357251
12-(8-Oxo-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-4-yl)-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
CID 170841107
(3-Aminophenyl)-[3-(2-phenylethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methanone
CID 20778076
(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methanone
CID 21877254

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanone;(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methanone?
The IUPAC name of (3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanone;(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methanone (CID 158138501) is (3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanone;(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methanone.
What is the SMILES notation for (3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanone;(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methanone?
The canonical SMILES for (3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanone;(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methanone is C[Si](C)(C)CCOCn1nc(/C=C/c2ccccc2)c2ccc(C(=O)c3cccc(N)c3)cc21.Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1.
What is the InChIKey of (3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanone;(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methanone?
The InChIKey is FTQNJXCQZDMFEI-WUCFUVSHSA-N. The full InChI is InChI=1S/C28H31N3O2Si.C22H17N3O/c1-34(2,3)17-16-33-20-31-27-19-23(28(32)22-10-7-11-24(29)18-22)13-14-25(27)26(30-31)15-12-21-8-5-4-6-9-21;23-18-8-4-7-16(13-18)22(26)17-10-11-19-20(24-25-21(19)14-17)12-9-15-5-2-1-3-6-15/h4-15,18-19H,16-17,20,29H2,1-3H3;1-14H,23H2,(H,24,25)/b15-12+;12-9+.
What are the key properties of (3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanone;(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methanone?
(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanone;(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methanone has a molecular weight of 809.06 g/mol, XLogP of 10.88, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanone;(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methanone is sourced from PubChem (CID 158138501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).