(2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid

C33H33F3N4O4 — CID 67445877

IUPAC(2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
SMILESCCN(CC)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(OC)cc45)ccc23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H32N4O2.C2HF3O2/c1-4-35(5-2)19-21-8-6-20(7-9-21)10-14-27-24-13-11-22(16-29(24)34-33-27)26-18-31(26)25-17-23(37-3)12-15-28(25)32-30(31)36;3-2(4,5)1(6)7/h6-17,26H,4-5,18-19H2,1-3H3,(H,32,36)(H,33,34);(H,6,7)/b14-10+;/t26-,31-;/m0./s1
InChIKeyNYXNPWMDGTVJEC-CSPYZEQCSA-N
MW606.64 g/mol
LogP6.59
Rot. Bonds8

About (2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid

(2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid (PubChem CID 67445877) has the molecular formula C33H33F3N4O4 and a molecular weight of 606.64 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
PubChem CID67445877
Molecular FormulaC33H33F3N4O4
Molecular Weight606.64 g/mol
Exact Mass606.25
IUPAC Name(2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
SMILESCCN(CC)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(OC)cc45)ccc23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H32N4O2.C2HF3O2/c1-4-35(5-2)19-21-8-6-20(7-9-21)10-14-27-24-13-11-22(16-29(24)34-33-27)26-18-31(26)25-17-23(37-3)12-15-28(25)32-30(31)36;3-2(4,5)1(6)7/h6-17,26H,4-5,18-19H2,1-3H3,(H,32,36)(H,33,34);(H,6,7)/b14-10+;/t26-,31-;/m0./s1
InChIKeyNYXNPWMDGTVJEC-CSPYZEQCSA-N
XLogP6.59
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.64
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid (CID 67445877) is (2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[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-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid is CCN(CC)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(OC)cc45)ccc23)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is NYXNPWMDGTVJEC-CSPYZEQCSA-N. The full InChI is InChI=1S/C31H32N4O2.C2HF3O2/c1-4-35(5-2)19-21-8-6-20(7-9-21)10-14-27-24-13-11-22(16-29(24)34-33-27)26-18-31(26)25-17-23(37-3)12-15-28(25)32-30(31)36;3-2(4,5)1(6)7/h6-17,26H,4-5,18-19H2,1-3H3,(H,32,36)(H,33,34);(H,6,7)/b14-10+;/t26-,31-;/m0./s1.
What are the key properties of (2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid?
(2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 606.64 g/mol, XLogP of 6.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67445877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).