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

C31H30N4O2 — CID 58486383

IUPAC(2'S,3R)-2'-[3-[(E)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCN1CCC(Oc2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)CC1
InChIInChI=1S/C31H30N4O2/c1-35-16-14-23(15-17-35)37-22-10-6-20(7-11-22)8-13-27-24-12-9-21(18-29(24)34-33-27)26-19-31(26)25-4-2-3-5-28(25)32-30(31)36/h2-13,18,23,26H,14-17,19H2,1H3,(H,32,36)(H,33,34)/b13-8+/t26-,31-/m0/s1
InChIKeyQQQHEKKJXCPXAX-SPGBXREFSA-N
MW490.61 g/mol
LogP5.58
Rot. Bonds5

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

(2'S,3R)-2'-[3-[(E)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 58486383) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[(E)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]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-(1-methylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID58486383
Molecular FormulaC31H30N4O2
Molecular Weight490.61 g/mol
Exact Mass490.24
IUPAC Name(2'S,3R)-2'-[3-[(E)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCN1CCC(Oc2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)CC1
InChIInChI=1S/C31H30N4O2/c1-35-16-14-23(15-17-35)37-22-10-6-20(7-11-22)8-13-27-24-12-9-21(18-29(24)34-33-27)26-19-31(26)25-4-2-3-5-28(25)32-30(31)36/h2-13,18,23,26H,14-17,19H2,1H3,(H,32,36)(H,33,34)/b13-8+/t26-,31-/m0/s1
InChIKeyQQQHEKKJXCPXAX-SPGBXREFSA-N
XLogP5.58
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-[3-[(E)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]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-(1-methylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 58486383) is (2'S,3R)-2'-[3-[(E)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]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-(1-methylpiperidin-4-yl)oxyphenyl]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-(1-methylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is CN1CCC(Oc2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)CC1.
What is the InChIKey of (2'S,3R)-2'-[3-[(E)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is QQQHEKKJXCPXAX-SPGBXREFSA-N. The full InChI is InChI=1S/C31H30N4O2/c1-35-16-14-23(15-17-35)37-22-10-6-20(7-11-22)8-13-27-24-12-9-21(18-29(24)34-33-27)26-19-31(26)25-4-2-3-5-28(25)32-30(31)36/h2-13,18,23,26H,14-17,19H2,1H3,(H,32,36)(H,33,34)/b13-8+/t26-,31-/m0/s1.
What are the key properties of (2'S,3R)-2'-[3-[(E)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-2'-[3-[(E)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 490.61 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2'-[3-[(E)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 58486383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).