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

C26H22N4O — CID 58486340

IUPAC(2'S,3R)-2'-[3-[(E)-2-(2,6-dimethyl-3-pyridinyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)c(C)n1
InChIInChI=1S/C26H22N4O/c1-15-7-8-17(16(2)27-15)10-12-22-19-11-9-18(13-24(19)30-29-22)21-14-26(21)20-5-3-4-6-23(20)28-25(26)31/h3-13,21H,14H2,1-2H3,(H,28,31)(H,29,30)/b12-10+/t21-,26-/m0/s1
InChIKeyHPJPZVODQVTPBB-PYEYBSRVSA-N
MW406.49 g/mol
LogP5.12
Rot. Bonds3

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

(2'S,3R)-2'-[3-[(E)-2-(2,6-dimethyl-3-pyridinyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 58486340) has the molecular formula C26H22N4O and a molecular weight of 406.49 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[(E)-2-(2,6-dimethyl-3-pyridinyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-2'-[3-[(E)-2-(2,6-dimethyl-3-pyridinyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID58486340
Molecular FormulaC26H22N4O
Molecular Weight406.49 g/mol
Exact Mass406.18
IUPAC Name(2'S,3R)-2'-[3-[(E)-2-(2,6-dimethyl-3-pyridinyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)c(C)n1
InChIInChI=1S/C26H22N4O/c1-15-7-8-17(16(2)27-15)10-12-22-19-11-9-18(13-24(19)30-29-22)21-14-26(21)20-5-3-4-6-23(20)28-25(26)31/h3-13,21H,14H2,1-2H3,(H,28,31)(H,29,30)/b12-10+/t21-,26-/m0/s1
InChIKeyHPJPZVODQVTPBB-PYEYBSRVSA-N
XLogP5.12
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2'S,3R)-2'-[3-[(E)-2-(2,6-dimethyl-3-pyridinyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-[3-[(E)-2-(2,6-dimethyl-3-pyridinyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-2'-[3-[(E)-2-(2,6-dimethyl-3-pyridinyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 58486340) is (2'S,3R)-2'-[3-[(E)-2-(2,6-dimethyl-3-pyridinyl)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-(2,6-dimethyl-3-pyridinyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-2'-[3-[(E)-2-(2,6-dimethyl-3-pyridinyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)c(C)n1.
What is the InChIKey of (2'S,3R)-2'-[3-[(E)-2-(2,6-dimethyl-3-pyridinyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is HPJPZVODQVTPBB-PYEYBSRVSA-N. The full InChI is InChI=1S/C26H22N4O/c1-15-7-8-17(16(2)27-15)10-12-22-19-11-9-18(13-24(19)30-29-22)21-14-26(21)20-5-3-4-6-23(20)28-25(26)31/h3-13,21H,14H2,1-2H3,(H,28,31)(H,29,30)/b12-10+/t21-,26-/m0/s1.
What are the key properties of (2'S,3R)-2'-[3-[(E)-2-(2,6-dimethyl-3-pyridinyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-2'-[3-[(E)-2-(2,6-dimethyl-3-pyridinyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 406.49 g/mol, XLogP of 5.12, 3 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-(2,6-dimethyl-3-pyridinyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 58486340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).