5-(2,3-dimethylimidazol-4-yl)-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole

C33H33FN6 — CID 145247940

IUPAC5-(2,3-dimethylimidazol-4-yl)-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole
SMILESCc1ncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CCCN7CCCC7)c6)cccc5[nH]4)c3c2)n1C
InChIInChI=1S/C33H33FN6/c1-21-35-20-32(39(21)2)23-10-11-30-28(18-23)33(38-37-30)31-19-27-26(8-5-9-29(27)36-31)24-15-22(16-25(34)17-24)7-6-14-40-12-3-4-13-40/h5,8-11,15-20,36H,3-4,6-7,12-14H2,1-2H3,(H,37,38)
InChIKeyHFBUUWZAQKIYEM-UHFFFAOYSA-N
MW532.67 g/mol
LogP7.25
Rot. Bonds7

About 5-(2,3-dimethylimidazol-4-yl)-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole

5-(2,3-dimethylimidazol-4-yl)-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole (PubChem CID 145247940) has the molecular formula C33H33FN6 and a molecular weight of 532.67 g/mol. Its IUPAC name is 5-(2,3-dimethylimidazol-4-yl)-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole.

Molecular Properties

Compound Name5-(2,3-dimethylimidazol-4-yl)-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole
PubChem CID145247940
Molecular FormulaC33H33FN6
Molecular Weight532.67 g/mol
Exact Mass532.28
IUPAC Name5-(2,3-dimethylimidazol-4-yl)-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole
SMILESCc1ncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CCCN7CCCC7)c6)cccc5[nH]4)c3c2)n1C
InChIInChI=1S/C33H33FN6/c1-21-35-20-32(39(21)2)23-10-11-30-28(18-23)33(38-37-30)31-19-27-26(8-5-9-29(27)36-31)24-15-22(16-25(34)17-24)7-6-14-40-12-3-4-13-40/h5,8-11,15-20,36H,3-4,6-7,12-14H2,1-2H3,(H,37,38)
InChIKeyHFBUUWZAQKIYEM-UHFFFAOYSA-N
XLogP7.25
TPSA65.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 49836748
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CID 49836749

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethylimidazol-4-yl)-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole?
The IUPAC name of 5-(2,3-dimethylimidazol-4-yl)-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole (CID 145247940) is 5-(2,3-dimethylimidazol-4-yl)-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole.
What is the SMILES notation for 5-(2,3-dimethylimidazol-4-yl)-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole?
The canonical SMILES for 5-(2,3-dimethylimidazol-4-yl)-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole is Cc1ncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CCCN7CCCC7)c6)cccc5[nH]4)c3c2)n1C.
What is the InChIKey of 5-(2,3-dimethylimidazol-4-yl)-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole?
The InChIKey is HFBUUWZAQKIYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN6/c1-21-35-20-32(39(21)2)23-10-11-30-28(18-23)33(38-37-30)31-19-27-26(8-5-9-29(27)36-31)24-15-22(16-25(34)17-24)7-6-14-40-12-3-4-13-40/h5,8-11,15-20,36H,3-4,6-7,12-14H2,1-2H3,(H,37,38).
What are the key properties of 5-(2,3-dimethylimidazol-4-yl)-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole?
5-(2,3-dimethylimidazol-4-yl)-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole has a molecular weight of 532.67 g/mol, XLogP of 7.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylimidazol-4-yl)-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole is sourced from PubChem (CID 145247940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).