(2'S,3R)-2'-[3-[(E)-2-[5-(morpholin-4-ylmethyl)thiophen-3-yl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

C28H26N4O2S — CID 58486295

IUPAC(2'S,3R)-2'-[3-[(E)-2-[5-(morpholin-4-ylmethyl)thiophen-3-yl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3csc(CN4CCOCC4)c3)n[nH]c2c1
InChIInChI=1S/C28H26N4O2S/c33-27-28(22-3-1-2-4-25(22)29-27)15-23(28)19-6-7-21-24(30-31-26(21)14-19)8-5-18-13-20(35-17-18)16-32-9-11-34-12-10-32/h1-8,13-14,17,23H,9-12,15-16H2,(H,29,33)(H,30,31)/b8-5+/t23-,28-/m0/s1
InChIKeyHXYBTUCIGVKMKK-RWUALIJZSA-N
MW482.61 g/mol
LogP5.00
Rot. Bonds5

About (2'S,3R)-2'-[3-[(E)-2-[5-(morpholin-4-ylmethyl)thiophen-3-yl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3R)-2'-[3-[(E)-2-[5-(morpholin-4-ylmethyl)thiophen-3-yl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 58486295) has the molecular formula C28H26N4O2S and a molecular weight of 482.61 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[(E)-2-[5-(morpholin-4-ylmethyl)thiophen-3-yl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-2'-[3-[(E)-2-[5-(morpholin-4-ylmethyl)thiophen-3-yl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID58486295
Molecular FormulaC28H26N4O2S
Molecular Weight482.61 g/mol
Exact Mass482.18
IUPAC Name(2'S,3R)-2'-[3-[(E)-2-[5-(morpholin-4-ylmethyl)thiophen-3-yl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3csc(CN4CCOCC4)c3)n[nH]c2c1
InChIInChI=1S/C28H26N4O2S/c33-27-28(22-3-1-2-4-25(22)29-27)15-23(28)19-6-7-21-24(30-31-26(21)14-19)8-5-18-13-20(35-17-18)16-32-9-11-34-12-10-32/h1-8,13-14,17,23H,9-12,15-16H2,(H,29,33)(H,30,31)/b8-5+/t23-,28-/m0/s1
InChIKeyHXYBTUCIGVKMKK-RWUALIJZSA-N
XLogP5.00
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2'S,3R)-2'-[3-[(E)-2-[5-(morpholin-4-ylmethyl)thiophen-3-yl]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-[5-(morpholin-4-ylmethyl)thiophen-3-yl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-2'-[3-[(E)-2-[5-(morpholin-4-ylmethyl)thiophen-3-yl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 58486295) is (2'S,3R)-2'-[3-[(E)-2-[5-(morpholin-4-ylmethyl)thiophen-3-yl]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-[5-(morpholin-4-ylmethyl)thiophen-3-yl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-2'-[3-[(E)-2-[5-(morpholin-4-ylmethyl)thiophen-3-yl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3csc(CN4CCOCC4)c3)n[nH]c2c1.
What is the InChIKey of (2'S,3R)-2'-[3-[(E)-2-[5-(morpholin-4-ylmethyl)thiophen-3-yl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is HXYBTUCIGVKMKK-RWUALIJZSA-N. The full InChI is InChI=1S/C28H26N4O2S/c33-27-28(22-3-1-2-4-25(22)29-27)15-23(28)19-6-7-21-24(30-31-26(21)14-19)8-5-18-13-20(35-17-18)16-32-9-11-34-12-10-32/h1-8,13-14,17,23H,9-12,15-16H2,(H,29,33)(H,30,31)/b8-5+/t23-,28-/m0/s1.
What are the key properties of (2'S,3R)-2'-[3-[(E)-2-[5-(morpholin-4-ylmethyl)thiophen-3-yl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-2'-[3-[(E)-2-[5-(morpholin-4-ylmethyl)thiophen-3-yl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 482.61 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2'-[3-[(E)-2-[5-(morpholin-4-ylmethyl)thiophen-3-yl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 58486295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).