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

C25H20N4O — CID 58486240

IUPAC(2'S,3R)-2'-[3-[(E)-2-(6-methyl-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)cn1
InChIInChI=1S/C25H20N4O/c1-15-6-7-16(14-26-15)8-11-21-18-10-9-17(12-23(18)29-28-21)20-13-25(20)19-4-2-3-5-22(19)27-24(25)30/h2-12,14,20H,13H2,1H3,(H,27,30)(H,28,29)/b11-8+/t20-,25-/m0/s1
InChIKeyOBBHEQWFNSGHCN-IQGZWHSZSA-N
MW392.46 g/mol
LogP4.81
Rot. Bonds3

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

(2'S,3R)-2'-[3-[(E)-2-(6-methyl-3-pyridinyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 58486240) has the molecular formula C25H20N4O and a molecular weight of 392.46 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[(E)-2-(6-methyl-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-(6-methyl-3-pyridinyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID58486240
Molecular FormulaC25H20N4O
Molecular Weight392.46 g/mol
Exact Mass392.16
IUPAC Name(2'S,3R)-2'-[3-[(E)-2-(6-methyl-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)cn1
InChIInChI=1S/C25H20N4O/c1-15-6-7-16(14-26-15)8-11-21-18-10-9-17(12-23(18)29-28-21)20-13-25(20)19-4-2-3-5-22(19)27-24(25)30/h2-12,14,20H,13H2,1H3,(H,27,30)(H,28,29)/b11-8+/t20-,25-/m0/s1
InChIKeyOBBHEQWFNSGHCN-IQGZWHSZSA-N
XLogP4.81
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.81
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-(6-methyl-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-(6-methyl-3-pyridinyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 58486240) is (2'S,3R)-2'-[3-[(E)-2-(6-methyl-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-(6-methyl-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-(6-methyl-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)cn1.
What is the InChIKey of (2'S,3R)-2'-[3-[(E)-2-(6-methyl-3-pyridinyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is OBBHEQWFNSGHCN-IQGZWHSZSA-N. The full InChI is InChI=1S/C25H20N4O/c1-15-6-7-16(14-26-15)8-11-21-18-10-9-17(12-23(18)29-28-21)20-13-25(20)19-4-2-3-5-22(19)27-24(25)30/h2-12,14,20H,13H2,1H3,(H,27,30)(H,28,29)/b11-8+/t20-,25-/m0/s1.
What are the key properties of (2'S,3R)-2'-[3-[(E)-2-(6-methyl-3-pyridinyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-2'-[3-[(E)-2-(6-methyl-3-pyridinyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 392.46 g/mol, XLogP of 4.81, 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-(6-methyl-3-pyridinyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 58486240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).