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

C29H27N5O — CID 139331886

IUPAC(2'S)-2'-[3-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ccccc2C12C[C@H]2c1ccc2c(/C=C/c3ccc(N4CCNCC4)cc3)n[nH]c2c1
InChIInChI=1S/C29H27N5O/c35-28-29(23-3-1-2-4-26(23)31-28)18-24(29)20-8-11-22-25(32-33-27(22)17-20)12-7-19-5-9-21(10-6-19)34-15-13-30-14-16-34/h1-12,17,24,30H,13-16,18H2,(H,31,35)(H,32,33)/b12-7+/t24-,29?/m0/s1
InChIKeyFJXHOUJMCHOYIO-FBKSMTIGSA-N
MW461.57 g/mol
LogP4.52
Rot. Bonds4

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

(2'S)-2'-[3-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 139331886) has the molecular formula C29H27N5O and a molecular weight of 461.57 g/mol. Its IUPAC name is (2'S)-2'-[3-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S)-2'-[3-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID139331886
Molecular FormulaC29H27N5O
Molecular Weight461.57 g/mol
Exact Mass461.22
IUPAC Name(2'S)-2'-[3-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ccccc2C12C[C@H]2c1ccc2c(/C=C/c3ccc(N4CCNCC4)cc3)n[nH]c2c1
InChIInChI=1S/C29H27N5O/c35-28-29(23-3-1-2-4-26(23)31-28)18-24(29)20-8-11-22-25(32-33-27(22)17-20)12-7-19-5-9-21(10-6-19)34-15-13-30-14-16-34/h1-12,17,24,30H,13-16,18H2,(H,31,35)(H,32,33)/b12-7+/t24-,29?/m0/s1
InChIKeyFJXHOUJMCHOYIO-FBKSMTIGSA-N
XLogP4.52
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2'S)-2'-[3-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S)-2'-[3-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 139331886) is (2'S)-2'-[3-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S)-2'-[3-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S)-2'-[3-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is O=C1Nc2ccccc2C12C[C@H]2c1ccc2c(/C=C/c3ccc(N4CCNCC4)cc3)n[nH]c2c1.
What is the InChIKey of (2'S)-2'-[3-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is FJXHOUJMCHOYIO-FBKSMTIGSA-N. The full InChI is InChI=1S/C29H27N5O/c35-28-29(23-3-1-2-4-26(23)31-28)18-24(29)20-8-11-22-25(32-33-27(22)17-20)12-7-19-5-9-21(10-6-19)34-15-13-30-14-16-34/h1-12,17,24,30H,13-16,18H2,(H,31,35)(H,32,33)/b12-7+/t24-,29?/m0/s1.
What are the key properties of (2'S)-2'-[3-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S)-2'-[3-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 461.57 g/mol, XLogP of 4.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S)-2'-[3-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 139331886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).