(2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-[[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

C34H37N5O2 — CID 56959991

IUPAC(2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-[[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5[C@H](C)CN(C)C[C@@H]5C)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C34H37N5O2/c1-21-18-38(3)19-22(2)39(21)20-24-7-5-23(6-8-24)9-13-30-27-12-10-25(15-32(27)37-36-30)29-17-34(29)28-16-26(41-4)11-14-31(28)35-33(34)40/h5-16,21-22,29H,17-20H2,1-4H3,(H,35,40)(H,36,37)/b13-9+/t21-,22+,29-,34-/m0/s1
InChIKeyOQYLKJLEFFUOSP-AFYCESQPSA-N
MW547.70 g/mol
LogP5.64
Rot. Bonds6

About (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-[[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-[[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 56959991) has the molecular formula C34H37N5O2 and a molecular weight of 547.70 g/mol. Its IUPAC name is (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-[[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-[[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID56959991
Molecular FormulaC34H37N5O2
Molecular Weight547.70 g/mol
Exact Mass547.29
IUPAC Name(2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-[[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5[C@H](C)CN(C)C[C@@H]5C)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C34H37N5O2/c1-21-18-38(3)19-22(2)39(21)20-24-7-5-23(6-8-24)9-13-30-27-12-10-25(15-32(27)37-36-30)29-17-34(29)28-16-26(41-4)11-14-31(28)35-33(34)40/h5-16,21-22,29H,17-20H2,1-4H3,(H,35,40)(H,36,37)/b13-9+/t21-,22+,29-,34-/m0/s1
InChIKeyOQYLKJLEFFUOSP-AFYCESQPSA-N
XLogP5.64
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-[[(2S,6R)-2,4,6-trimethylpiperazin-1-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)-5-methoxy-2'-[3-[(E)-2-[4-[[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-[[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 56959991) is (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-[[(2S,6R)-2,4,6-trimethylpiperazin-1-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)-5-methoxy-2'-[3-[(E)-2-[4-[[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-[[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5[C@H](C)CN(C)C[C@@H]5C)cc4)n[nH]c3c1)C(=O)N2.
What is the InChIKey of (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-[[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is OQYLKJLEFFUOSP-AFYCESQPSA-N. The full InChI is InChI=1S/C34H37N5O2/c1-21-18-38(3)19-22(2)39(21)20-24-7-5-23(6-8-24)9-13-30-27-12-10-25(15-32(27)37-36-30)29-17-34(29)28-16-26(41-4)11-14-31(28)35-33(34)40/h5-16,21-22,29H,17-20H2,1-4H3,(H,35,40)(H,36,37)/b13-9+/t21-,22+,29-,34-/m0/s1.
What are the key properties of (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-[[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-[[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 547.70 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-[[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 56959991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).