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

C32H32N4O2 — CID 58486224

IUPAC(2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-(piperidin-1-ylmethyl)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(CN5CCCCC5)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C32H32N4O2/c1-38-24-11-14-29-26(18-24)32(31(37)33-29)19-27(32)23-10-12-25-28(34-35-30(25)17-23)13-9-21-5-7-22(8-6-21)20-36-15-3-2-4-16-36/h5-14,17-18,27H,2-4,15-16,19-20H2,1H3,(H,33,37)(H,34,35)/b13-9+/t27-,32-/m0/s1
InChIKeyBVEKREGXHABVFX-KQWMEKAXSA-N
MW504.63 g/mol
LogP6.11
Rot. Bonds6

About (2'S,3R)-5-methoxy-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)-5-methoxy-2'-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 58486224) has the molecular formula C32H32N4O2 and a molecular weight of 504.63 g/mol. Its IUPAC name is (2'S,3R)-5-methoxy-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)-5-methoxy-2'-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID58486224
Molecular FormulaC32H32N4O2
Molecular Weight504.63 g/mol
Exact Mass504.25
IUPAC Name(2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-(piperidin-1-ylmethyl)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(CN5CCCCC5)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C32H32N4O2/c1-38-24-11-14-29-26(18-24)32(31(37)33-29)19-27(32)23-10-12-25-28(34-35-30(25)17-23)13-9-21-5-7-22(8-6-21)20-36-15-3-2-4-16-36/h5-14,17-18,27H,2-4,15-16,19-20H2,1H3,(H,33,37)(H,34,35)/b13-9+/t27-,32-/m0/s1
InChIKeyBVEKREGXHABVFX-KQWMEKAXSA-N
XLogP6.11
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2'S,3R)-5-methoxy-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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Related Compounds

CFI-400945 free base
CID 58486178
(1r,2s)-2-{3-[(E)-2-{4-[(Dimethylamino)methyl]phenyl}ethenyl]-2h-Indazol-6-Yl}-5'-Methoxyspiro[cyclopropane-1,3'-Indol]-2'(1'h)-One
CID 58486384
(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
(2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 56962121
(1R*,2S*)-5'-methoxy-2-(3-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)-1H-indazol-6-yl)spiro[cyclopropane-1,3'-indolin]-2'-one
CID 58486157
(1R,2S)-5'-methoxy-2-(3-(4-(4-methylpiperazin-1-yl)phenyl)-1H-indazol-6-yl)spiro [cyclopropane-1,3'-indolin]-2'-one
CID 58486186
(1R*,2S*)-5'-methoxy-2-(3-((E)-2-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)vinyl)-1H-indazol-6-yl)spiro[cyclopropane-1,3'-indolin]-2'-one
CID 58486268
(1R,2S)-5'-methoxy-1'-methyl-2-[3-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 58486278
(2'S,3R)-5-methoxy-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 67446346
(2'S,3R)-5-methoxy-2'-[3-(4-piperazin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 67448476
Ocifisertib Fumarate
CID 91754527
(2'S,3R)-2'-[3-[(E)-2-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 56959836

Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-5-methoxy-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)-5-methoxy-2'-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 58486224) is (2'S,3R)-5-methoxy-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)-5-methoxy-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)-5-methoxy-2'-[3-[(E)-2-[4-(piperidin-1-ylmethyl)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(CN5CCCCC5)cc4)n[nH]c3c1)C(=O)N2.
What is the InChIKey of (2'S,3R)-5-methoxy-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 BVEKREGXHABVFX-KQWMEKAXSA-N. The full InChI is InChI=1S/C32H32N4O2/c1-38-24-11-14-29-26(18-24)32(31(37)33-29)19-27(32)23-10-12-25-28(34-35-30(25)17-23)13-9-21-5-7-22(8-6-21)20-36-15-3-2-4-16-36/h5-14,17-18,27H,2-4,15-16,19-20H2,1H3,(H,33,37)(H,34,35)/b13-9+/t27-,32-/m0/s1.
What are the key properties of (2'S,3R)-5-methoxy-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)-5-methoxy-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 504.63 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-5-methoxy-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 58486224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).