(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;2,2,2-trifluoroacetic acid

C32H29F3N4O3 — CID 67447207

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;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCCC4)cc3)n[nH]c2c1
InChIInChI=1S/C30H28N4O.C2HF3O2/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;3-2(4,5)1(6)7/h1-2,5-14,17,25H,3-4,15-16,18-19H2,(H,31,35)(H,32,33);(H,6,7)/b14-11+;/t25-,30-;/m0./s1
InChIKeyCRNJWHUWCZOURZ-XYLMWFLPSA-N
MW574.60 g/mol
LogP6.34
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;2,2,2-trifluoroacetic acid

(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;2,2,2-trifluoroacetic acid (PubChem CID 67447207) has the molecular formula C32H29F3N4O3 and a molecular weight of 574.60 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;2,2,2-trifluoroacetic acid.

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;2,2,2-trifluoroacetic acid
PubChem CID67447207
Molecular FormulaC32H29F3N4O3
Molecular Weight574.60 g/mol
Exact Mass574.22
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;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCCC4)cc3)n[nH]c2c1
InChIInChI=1S/C30H28N4O.C2HF3O2/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;3-2(4,5)1(6)7/h1-2,5-14,17,25H,3-4,15-16,18-19H2,(H,31,35)(H,32,33);(H,6,7)/b14-11+;/t25-,30-;/m0./s1
InChIKeyCRNJWHUWCZOURZ-XYLMWFLPSA-N
XLogP6.34
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.60
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid (CID 67447207) 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;2,2,2-trifluoroacetic acid.
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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.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;2,2,2-trifluoroacetic acid?
The InChIKey is CRNJWHUWCZOURZ-XYLMWFLPSA-N. The full InChI is InChI=1S/C30H28N4O.C2HF3O2/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;3-2(4,5)1(6)7/h1-2,5-14,17,25H,3-4,15-16,18-19H2,(H,31,35)(H,32,33);(H,6,7)/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;2,2,2-trifluoroacetic acid?
(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;2,2,2-trifluoroacetic acid has a molecular weight of 574.60 g/mol, XLogP of 6.34, 5 rotatable bonds, 3 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-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67447207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).