(2'S,3R)-2'-[3-[(E)-2-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

C32H30N4O2 — CID 56960133

IUPAC(2'S,3R)-2'-[3-[(E)-2-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-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(CN4CC5CCC(C4)O5)cc3)n[nH]c2c1
InChIInChI=1S/C32H30N4O2/c37-31-32(26-3-1-2-4-29(26)33-31)16-27(32)22-10-13-25-28(34-35-30(25)15-22)14-9-20-5-7-21(8-6-20)17-36-18-23-11-12-24(19-36)38-23/h1-10,13-15,23-24,27H,11-12,16-19H2,(H,33,37)(H,34,35)/b14-9+/t23?,24?,27-,32-/m0/s1
InChIKeyYALNTNHNYWBMSS-IVWZHYGRSA-N
MW502.62 g/mol
LogP5.47
Rot. Bonds5

About (2'S,3R)-2'-[3-[(E)-2-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3R)-2'-[3-[(E)-2-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 56960133) has the molecular formula C32H30N4O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[(E)-2-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-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-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID56960133
Molecular FormulaC32H30N4O2
Molecular Weight502.62 g/mol
Exact Mass502.24
IUPAC Name(2'S,3R)-2'-[3-[(E)-2-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-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(CN4CC5CCC(C4)O5)cc3)n[nH]c2c1
InChIInChI=1S/C32H30N4O2/c37-31-32(26-3-1-2-4-29(26)33-31)16-27(32)22-10-13-25-28(34-35-30(25)15-22)14-9-20-5-7-21(8-6-20)17-36-18-23-11-12-24(19-36)38-23/h1-10,13-15,23-24,27H,11-12,16-19H2,(H,33,37)(H,34,35)/b14-9+/t23?,24?,27-,32-/m0/s1
InChIKeyYALNTNHNYWBMSS-IVWZHYGRSA-N
XLogP5.47
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2'S,3R)-2'-[3-[(E)-2-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-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-(8-oxa-3-azabicyclo[3.2.1]octan-3-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-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 56960133) is (2'S,3R)-2'-[3-[(E)-2-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-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-(8-oxa-3-azabicyclo[3.2.1]octan-3-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-(8-oxa-3-azabicyclo[3.2.1]octan-3-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(CN4CC5CCC(C4)O5)cc3)n[nH]c2c1.
What is the InChIKey of (2'S,3R)-2'-[3-[(E)-2-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is YALNTNHNYWBMSS-IVWZHYGRSA-N. The full InChI is InChI=1S/C32H30N4O2/c37-31-32(26-3-1-2-4-29(26)33-31)16-27(32)22-10-13-25-28(34-35-30(25)15-22)14-9-20-5-7-21(8-6-20)17-36-18-23-11-12-24(19-36)38-23/h1-10,13-15,23-24,27H,11-12,16-19H2,(H,33,37)(H,34,35)/b14-9+/t23?,24?,27-,32-/m0/s1.
What are the key properties of (2'S,3R)-2'-[3-[(E)-2-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-2'-[3-[(E)-2-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 502.62 g/mol, XLogP of 5.47, 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-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 56960133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).