(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

C33H31F3N4O5 — CID 67447872

IUPAC(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
SMILESO=C(O)C(F)(F)F.O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(C=Cc3ccc(OCCN4CCOCC4)cc3)n[nH]c2c1
InChIInChI=1S/C31H30N4O3.C2HF3O2/c36-30-31(25-3-1-2-4-28(25)32-30)20-26(31)22-8-11-24-27(33-34-29(24)19-22)12-7-21-5-9-23(10-6-21)38-18-15-35-13-16-37-17-14-35;3-2(4,5)1(6)7/h1-12,19,26H,13-18,20H2,(H,32,36)(H,33,34);(H,6,7)/t26-,31-;/m0./s1
InChIKeyIHPWLJMXTDYICN-NQRKHCKNSA-N
MW620.63 g/mol
LogP5.45
Rot. Bonds7

About (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

(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 (PubChem CID 67447872) has the molecular formula C33H31F3N4O5 and a molecular weight of 620.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67447872
Molecular FormulaC33H31F3N4O5
Molecular Weight620.63 g/mol
Exact Mass620.22
IUPAC Name(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
SMILESO=C(O)C(F)(F)F.O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(C=Cc3ccc(OCCN4CCOCC4)cc3)n[nH]c2c1
InChIInChI=1S/C31H30N4O3.C2HF3O2/c36-30-31(25-3-1-2-4-28(25)32-30)20-26(31)22-8-11-24-27(33-34-29(24)19-22)12-7-21-5-9-23(10-6-21)38-18-15-35-13-16-37-17-14-35;3-2(4,5)1(6)7/h1-12,19,26H,13-18,20H2,(H,32,36)(H,33,34);(H,6,7)/t26-,31-;/m0./s1
InChIKeyIHPWLJMXTDYICN-NQRKHCKNSA-N
XLogP5.45
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.63
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)C(F)(F)F.O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(C=Cc3ccc(OCCN4CCOCC4)cc3)n[nH]c2c1.
What is the InChIKey of (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?
The InChIKey is IHPWLJMXTDYICN-NQRKHCKNSA-N. The full InChI is InChI=1S/C31H30N4O3.C2HF3O2/c36-30-31(25-3-1-2-4-28(25)32-30)20-26(31)22-8-11-24-27(33-34-29(24)19-22)12-7-21-5-9-23(10-6-21)38-18-15-35-13-16-37-17-14-35;3-2(4,5)1(6)7/h1-12,19,26H,13-18,20H2,(H,32,36)(H,33,34);(H,6,7)/t26-,31-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 620.63 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67447872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).