(2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

C30H30N4O — CID 58486167

IUPAC(2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCCN(CC)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)cc1
InChIInChI=1S/C30H30N4O/c1-3-34(4-2)19-21-11-9-20(10-12-21)13-16-26-23-15-14-22(17-28(23)33-32-26)25-18-30(25)24-7-5-6-8-27(24)31-29(30)35/h5-17,25H,3-4,18-19H2,1-2H3,(H,31,35)(H,32,33)/b16-13+/t25-,30-/m0/s1
InChIKeyFHWXCLBOLGLXLG-UCSYVJORSA-N
MW462.60 g/mol
LogP5.95
Rot. Bonds7

About (2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 58486167) has the molecular formula C30H30N4O and a molecular weight of 462.60 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID58486167
Molecular FormulaC30H30N4O
Molecular Weight462.60 g/mol
Exact Mass462.24
IUPAC Name(2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCCN(CC)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)cc1
InChIInChI=1S/C30H30N4O/c1-3-34(4-2)19-21-11-9-20(10-12-21)13-16-26-23-15-14-22(17-28(23)33-32-26)25-18-30(25)24-7-5-6-8-27(24)31-29(30)35/h5-17,25H,3-4,18-19H2,1-2H3,(H,31,35)(H,32,33)/b16-13+/t25-,30-/m0/s1
InChIKeyFHWXCLBOLGLXLG-UCSYVJORSA-N
XLogP5.95
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.60
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 58486167) is (2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is CCN(CC)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)cc1.
What is the InChIKey of (2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is FHWXCLBOLGLXLG-UCSYVJORSA-N. The full InChI is InChI=1S/C30H30N4O/c1-3-34(4-2)19-21-11-9-20(10-12-21)13-16-26-23-15-14-22(17-28(23)33-32-26)25-18-30(25)24-7-5-6-8-27(24)31-29(30)35/h5-17,25H,3-4,18-19H2,1-2H3,(H,31,35)(H,32,33)/b16-13+/t25-,30-/m0/s1.
What are the key properties of (2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 462.60 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 58486167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).