(1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;2,2,2-trifluoroacetic acid

C33H33F3N4O4 — CID 67448520

IUPAC(1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C(=O)[C@@]2(C[C@H]2c2ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C31H32N4O2.C2HF3O2/c1-34(2)20-22-10-8-21(9-11-22)12-15-27-24-14-13-23(18-28(24)33-32-27)26-19-31(26)25-6-4-5-7-29(25)35(30(31)36)16-17-37-3;3-2(4,5)1(6)7/h4-15,18,26H,16-17,19-20H2,1-3H3,(H,32,33);(H,6,7)/b15-12+;/t26-,31-;/m0./s1
InChIKeyVQZHDIFTWRKGNP-KYJKEJBASA-N
MW606.65 g/mol
LogP5.85
Rot. Bonds8

About (1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;2,2,2-trifluoroacetic acid

(1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;2,2,2-trifluoroacetic acid (PubChem CID 67448520) has the molecular formula C33H33F3N4O4 and a molecular weight of 606.65 g/mol. Its IUPAC name is (1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;2,2,2-trifluoroacetic acid
PubChem CID67448520
Molecular FormulaC33H33F3N4O4
Molecular Weight606.65 g/mol
Exact Mass606.25
IUPAC Name(1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C(=O)[C@@]2(C[C@H]2c2ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C31H32N4O2.C2HF3O2/c1-34(2)20-22-10-8-21(9-11-22)12-15-27-24-14-13-23(18-28(24)33-32-27)26-19-31(26)25-6-4-5-7-29(25)35(30(31)36)16-17-37-3;3-2(4,5)1(6)7/h4-15,18,26H,16-17,19-20H2,1-3H3,(H,32,33);(H,6,7)/b15-12+;/t26-,31-;/m0./s1
InChIKeyVQZHDIFTWRKGNP-KYJKEJBASA-N
XLogP5.85
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.65
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[(1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]acetamide;2,2,2-trifluoroacetic acid
CID 67447306
2-[2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]acetamide
CID 67447305
(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
(3R)-2'-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 123675562
(1R,2S)-1'-methyl-2-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one;hydrochloride
CID 67447343
(2'S,3R)-2'-[3-[2-[4-(2-morpholin-4-ylethoxy)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
CID 67447872
(1R)-2-(3-iodo-2H-indazol-6-yl)-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one
CID 58486298
2'-[3-[(E)-2-[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 123730461
2'-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
CID 70661827
2-(3-ethyl-2H-indazol-6-yl)-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one
CID 123833382
(2'S,3R)-2'-[3-[2-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 67448620
2'-[3-[(E)-2-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 90944697

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;2,2,2-trifluoroacetic acid (CID 67448520) is (1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;2,2,2-trifluoroacetic acid is COCCN1C(=O)[C@@]2(C[C@H]2c2ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c2)c2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;2,2,2-trifluoroacetic acid?
The InChIKey is VQZHDIFTWRKGNP-KYJKEJBASA-N. The full InChI is InChI=1S/C31H32N4O2.C2HF3O2/c1-34(2)20-22-10-8-21(9-11-22)12-15-27-24-14-13-23(18-28(24)33-32-27)26-19-31(26)25-6-4-5-7-29(25)35(30(31)36)16-17-37-3;3-2(4,5)1(6)7/h4-15,18,26H,16-17,19-20H2,1-3H3,(H,32,33);(H,6,7)/b15-12+;/t26-,31-;/m0./s1.
What are the key properties of (1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;2,2,2-trifluoroacetic acid?
(1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;2,2,2-trifluoroacetic acid has a molecular weight of 606.65 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67448520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).