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

C32H32N4O — CID 67448620

IUPAC(2'S,3R)-2'-[3-[2-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCN1CCC(Cc2ccc(C=Cc3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)CC1
InChIInChI=1S/C32H32N4O/c1-36-16-14-23(15-17-36)18-22-8-6-21(7-9-22)10-13-28-25-12-11-24(19-30(25)35-34-28)27-20-32(27)26-4-2-3-5-29(26)33-31(32)37/h2-13,19,23,27H,14-18,20H2,1H3,(H,33,37)(H,34,35)/t27-,32-/m0/s1
InChIKeyQSPMXVQESOOFJJ-UCGGBYDDSA-N
MW488.64 g/mol
LogP5.99
Rot. Bonds5

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

(2'S,3R)-2'-[3-[2-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 67448620) has the molecular formula C32H32N4O and a molecular weight of 488.64 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[2-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-2'-[3-[2-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID67448620
Molecular FormulaC32H32N4O
Molecular Weight488.64 g/mol
Exact Mass488.26
IUPAC Name(2'S,3R)-2'-[3-[2-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCN1CCC(Cc2ccc(C=Cc3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)CC1
InChIInChI=1S/C32H32N4O/c1-36-16-14-23(15-17-36)18-22-8-6-21(7-9-22)10-13-28-25-12-11-24(19-30(25)35-34-28)27-20-32(27)26-4-2-3-5-29(26)33-31(32)37/h2-13,19,23,27H,14-18,20H2,1H3,(H,33,37)(H,34,35)/t27-,32-/m0/s1
InChIKeyQSPMXVQESOOFJJ-UCGGBYDDSA-N
XLogP5.99
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2'S,3R)-2'-[3-[2-[4-[(1-methylpiperidin-4-yl)methyl]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-[2-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-2'-[3-[2-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 67448620) is (2'S,3R)-2'-[3-[2-[4-[(1-methylpiperidin-4-yl)methyl]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-[2-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-2'-[3-[2-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is CN1CCC(Cc2ccc(C=Cc3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)CC1.
What is the InChIKey of (2'S,3R)-2'-[3-[2-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is QSPMXVQESOOFJJ-UCGGBYDDSA-N. The full InChI is InChI=1S/C32H32N4O/c1-36-16-14-23(15-17-36)18-22-8-6-21(7-9-22)10-13-28-25-12-11-24(19-30(25)35-34-28)27-20-32(27)26-4-2-3-5-29(26)33-31(32)37/h2-13,19,23,27H,14-18,20H2,1H3,(H,33,37)(H,34,35)/t27-,32-/m0/s1.
What are the key properties of (2'S,3R)-2'-[3-[2-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-2'-[3-[2-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 488.64 g/mol, XLogP of 5.99, 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-[2-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 67448620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).