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

C30H28N4O — CID 58486236

IUPAC(2'S,3R)-2'-[3-[(E)-2-[4-(pyrrolidin-1-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(CN4CCCC4)cc3)n[nH]c2c1
InChIInChI=1S/C30H28N4O/c35-29-30(24-5-1-2-6-27(24)31-29)18-25(30)22-12-13-23-26(32-33-28(23)17-22)14-11-20-7-9-21(10-8-20)19-34-15-3-4-16-34/h1-2,5-14,17,25H,3-4,15-16,18-19H2,(H,31,35)(H,32,33)/b14-11+/t25-,30-/m0/s1
InChIKeyLYJJDILNOAREKN-SNTYCMLESA-N
MW460.58 g/mol
LogP5.71
Rot. Bonds5

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

(2'S,3R)-2'-[3-[(E)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 58486236) has the molecular formula C30H28N4O and a molecular weight of 460.58 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[(E)-2-[4-(pyrrolidin-1-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-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID58486236
Molecular FormulaC30H28N4O
Molecular Weight460.58 g/mol
Exact Mass460.23
IUPAC Name(2'S,3R)-2'-[3-[(E)-2-[4-(pyrrolidin-1-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(CN4CCCC4)cc3)n[nH]c2c1
InChIInChI=1S/C30H28N4O/c35-29-30(24-5-1-2-6-27(24)31-29)18-25(30)22-12-13-23-26(32-33-28(23)17-22)14-11-20-7-9-21(10-8-20)19-34-15-3-4-16-34/h1-2,5-14,17,25H,3-4,15-16,18-19H2,(H,31,35)(H,32,33)/b14-11+/t25-,30-/m0/s1
InChIKeyLYJJDILNOAREKN-SNTYCMLESA-N
XLogP5.71
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-[3-[(E)-2-[4-(pyrrolidin-1-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-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 58486236) is (2'S,3R)-2'-[3-[(E)-2-[4-(pyrrolidin-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)-2'-[3-[(E)-2-[4-(pyrrolidin-1-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-(pyrrolidin-1-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(CN4CCCC4)cc3)n[nH]c2c1.
What is the InChIKey of (2'S,3R)-2'-[3-[(E)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is LYJJDILNOAREKN-SNTYCMLESA-N. The full InChI is InChI=1S/C30H28N4O/c35-29-30(24-5-1-2-6-27(24)31-29)18-25(30)22-12-13-23-26(32-33-28(23)17-22)14-11-20-7-9-21(10-8-20)19-34-15-3-4-16-34/h1-2,5-14,17,25H,3-4,15-16,18-19H2,(H,31,35)(H,32,33)/b14-11+/t25-,30-/m0/s1.
What are the key properties of (2'S,3R)-2'-[3-[(E)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-2'-[3-[(E)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 460.58 g/mol, XLogP of 5.71, 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-[(E)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 58486236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).