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

C31H30N4O — CID 58486175

IUPAC(2'S,3R)-2'-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCCCC4)cc3)n[nH]c2c1
InChIInChI=1S/C31H30N4O/c36-30-31(25-6-2-3-7-28(25)32-30)19-26(31)23-13-14-24-27(33-34-29(24)18-23)15-12-21-8-10-22(11-9-21)20-35-16-4-1-5-17-35/h2-3,6-15,18,26H,1,4-5,16-17,19-20H2,(H,32,36)(H,33,34)/b15-12+/t26-,31-/m0/s1
InChIKeyQRDCBCOPUDYBCB-CUQMHDSBSA-N
MW474.61 g/mol
LogP6.10
Rot. Bonds5

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

(2'S,3R)-2'-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 58486175) has the molecular formula C31H30N4O and a molecular weight of 474.61 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[(E)-2-[4-(piperidin-1-ylmethyl)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-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID58486175
Molecular FormulaC31H30N4O
Molecular Weight474.61 g/mol
Exact Mass474.24
IUPAC Name(2'S,3R)-2'-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCCCC4)cc3)n[nH]c2c1
InChIInChI=1S/C31H30N4O/c36-30-31(25-6-2-3-7-28(25)32-30)19-26(31)23-13-14-24-27(33-34-29(24)18-23)15-12-21-8-10-22(11-9-21)20-35-16-4-1-5-17-35/h2-3,6-15,18,26H,1,4-5,16-17,19-20H2,(H,32,36)(H,33,34)/b15-12+/t26-,31-/m0/s1
InChIKeyQRDCBCOPUDYBCB-CUQMHDSBSA-N
XLogP6.10
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2'S,3R)-2'-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]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-[4-(piperidin-1-ylmethyl)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-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 58486175) is (2'S,3R)-2'-[3-[(E)-2-[4-(piperidin-1-ylmethyl)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-(piperidin-1-ylmethyl)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-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCCCC4)cc3)n[nH]c2c1.
What is the InChIKey of (2'S,3R)-2'-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is QRDCBCOPUDYBCB-CUQMHDSBSA-N. The full InChI is InChI=1S/C31H30N4O/c36-30-31(25-6-2-3-7-28(25)32-30)19-26(31)23-13-14-24-27(33-34-29(24)18-23)15-12-21-8-10-22(11-9-21)20-35-16-4-1-5-17-35/h2-3,6-15,18,26H,1,4-5,16-17,19-20H2,(H,32,36)(H,33,34)/b15-12+/t26-,31-/m0/s1.
What are the key properties of (2'S,3R)-2'-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-2'-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 474.61 g/mol, XLogP of 6.10, 5 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-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 58486175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).