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

C32H30F3N5O4 — CID 67447306

IUPAC2-[(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
SMILESCN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)N(CC(N)=O)c4ccccc45)ccc23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H29N5O2.C2HF3O2/c1-34(2)17-20-9-7-19(8-10-20)11-14-25-22-13-12-21(15-26(22)33-32-25)24-16-30(24)23-5-3-4-6-27(23)35(29(30)37)18-28(31)36;3-2(4,5)1(6)7/h3-15,24H,16-18H2,1-2H3,(H2,31,36)(H,32,33);(H,6,7)/b14-11+;/t24-,30-;/m0./s1
InChIKeyAAUKAUPRZLXQHZ-MBGYXADZSA-N
MW605.62 g/mol
LogP4.69
Rot. Bonds7

About 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

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 (PubChem CID 67447306) has the molecular formula C32H30F3N5O4 and a molecular weight of 605.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID67447306
Molecular FormulaC32H30F3N5O4
Molecular Weight605.62 g/mol
Exact Mass605.22
IUPAC Name2-[(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
SMILESCN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)N(CC(N)=O)c4ccccc45)ccc23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H29N5O2.C2HF3O2/c1-34(2)17-20-9-7-19(8-10-20)11-14-25-22-13-12-21(15-26(22)33-32-25)24-16-30(24)23-5-3-4-6-27(23)35(29(30)37)18-28(31)36;3-2(4,5)1(6)7/h3-15,24H,16-18H2,1-2H3,(H2,31,36)(H,32,33);(H,6,7)/b14-11+;/t24-,30-;/m0./s1
InChIKeyAAUKAUPRZLXQHZ-MBGYXADZSA-N
XLogP4.69
TPSA132.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.62
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(2'S,3R)-2'-[3-[(E)-2-[4-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 56960132
(2'S,3R)-2'-[3-[(E)-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486129
(2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486136
(2'S,3R)-2'-[3-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486138
rel-(1R,2S)-2-(3-((1E)-2-(4-(4-Morpholinylmethyl)phenyl)ethenyl)-1H-indazol-6-yl)spiro(cyclopropane-1,3'-(3H)indol)-2'(1'H)-one
CID 58486169
(2'S,3R)-2'-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486175
(2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486197
(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
(2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-fluorospiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486277
N-(4-fluorophenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide
CID 11512024
2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 11635051
2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-fluorophenyl)-N-propan-2-ylacetamide
CID 11635265

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)N(CC(N)=O)c4ccccc45)ccc23)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is AAUKAUPRZLXQHZ-MBGYXADZSA-N. The full InChI is InChI=1S/C30H29N5O2.C2HF3O2/c1-34(2)17-20-9-7-19(8-10-20)11-14-25-22-13-12-21(15-26(22)33-32-25)24-16-30(24)23-5-3-4-6-27(23)35(29(30)37)18-28(31)36;3-2(4,5)1(6)7/h3-15,24H,16-18H2,1-2H3,(H2,31,36)(H,32,33);(H,6,7)/b14-11+;/t24-,30-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 605.62 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67447306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).