2-(2-acetylspiro[3.3]heptan-6-yl)-1-[1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]ethanone

C33H34N2O3 — CID 167624424

IUPAC2-(2-acetylspiro[3.3]heptan-6-yl)-1-[1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]ethanone
SMILESCOc1cccc(-c2ccc(C(C)n3ncc4cccc(C(=O)CC5CC6(C5)CC(C(C)=O)C6)c43)cc2)c1
InChIInChI=1S/C33H34N2O3/c1-21(24-10-12-25(13-11-24)26-6-4-8-29(15-26)38-3)35-32-27(20-34-35)7-5-9-30(32)31(37)14-23-16-33(17-23)18-28(19-33)22(2)36/h4-13,15,20-21,23,28H,14,16-19H2,1-3H3
InChIKeyRAZLIMRUHFXBEZ-UHFFFAOYSA-N
MW506.65 g/mol
LogP7.29
Rot. Bonds8

About 2-(2-acetylspiro[3.3]heptan-6-yl)-1-[1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]ethanone

2-(2-acetylspiro[3.3]heptan-6-yl)-1-[1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]ethanone (PubChem CID 167624424) has the molecular formula C33H34N2O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-(2-acetylspiro[3.3]heptan-6-yl)-1-[1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]ethanone.

Molecular Properties

Compound Name2-(2-acetylspiro[3.3]heptan-6-yl)-1-[1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]ethanone
PubChem CID167624424
Molecular FormulaC33H34N2O3
Molecular Weight506.65 g/mol
Exact Mass506.26
IUPAC Name2-(2-acetylspiro[3.3]heptan-6-yl)-1-[1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]ethanone
SMILESCOc1cccc(-c2ccc(C(C)n3ncc4cccc(C(=O)CC5CC6(C5)CC(C(C)=O)C6)c43)cc2)c1
InChIInChI=1S/C33H34N2O3/c1-21(24-10-12-25(13-11-24)26-6-4-8-29(15-26)38-3)35-32-27(20-34-35)7-5-9-30(32)31(37)14-23-16-33(17-23)18-28(19-33)22(2)36/h4-13,15,20-21,23,28H,14,16-19H2,1-3H3
InChIKeyRAZLIMRUHFXBEZ-UHFFFAOYSA-N
XLogP7.29
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetylspiro[3.3]heptan-6-yl)-1-[1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]ethanone?
The IUPAC name of 2-(2-acetylspiro[3.3]heptan-6-yl)-1-[1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]ethanone (CID 167624424) is 2-(2-acetylspiro[3.3]heptan-6-yl)-1-[1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]ethanone.
What is the SMILES notation for 2-(2-acetylspiro[3.3]heptan-6-yl)-1-[1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]ethanone?
The canonical SMILES for 2-(2-acetylspiro[3.3]heptan-6-yl)-1-[1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]ethanone is COc1cccc(-c2ccc(C(C)n3ncc4cccc(C(=O)CC5CC6(C5)CC(C(C)=O)C6)c43)cc2)c1.
What is the InChIKey of 2-(2-acetylspiro[3.3]heptan-6-yl)-1-[1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]ethanone?
The InChIKey is RAZLIMRUHFXBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O3/c1-21(24-10-12-25(13-11-24)26-6-4-8-29(15-26)38-3)35-32-27(20-34-35)7-5-9-30(32)31(37)14-23-16-33(17-23)18-28(19-33)22(2)36/h4-13,15,20-21,23,28H,14,16-19H2,1-3H3.
What are the key properties of 2-(2-acetylspiro[3.3]heptan-6-yl)-1-[1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]ethanone?
2-(2-acetylspiro[3.3]heptan-6-yl)-1-[1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]ethanone has a molecular weight of 506.65 g/mol, XLogP of 7.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetylspiro[3.3]heptan-6-yl)-1-[1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]ethanone is sourced from PubChem (CID 167624424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).