(2'S,3R)-5-methoxy-2'-[3-[(E)-2-pyridin-4-ylethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid

C27H21F3N4O4 — CID 67449182

IUPAC(2'S,3R)-5-methoxy-2'-[3-[(E)-2-pyridin-4-ylethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccncc4)n[nH]c3c1)C(=O)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C25H20N4O2.C2HF3O2/c1-31-17-4-7-22-19(13-17)25(24(30)27-22)14-20(25)16-3-5-18-21(28-29-23(18)12-16)6-2-15-8-10-26-11-9-15;3-2(4,5)1(6)7/h2-13,20H,14H2,1H3,(H,27,30)(H,28,29);(H,6,7)/b6-2+;/t20-,25-;/m0./s1
InChIKeyRMUQYQYNGHCGSD-ZFZGCEOJSA-N
MW522.48 g/mol
LogP5.15
Rot. Bonds4

About (2'S,3R)-5-methoxy-2'-[3-[(E)-2-pyridin-4-ylethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid

(2'S,3R)-5-methoxy-2'-[3-[(E)-2-pyridin-4-ylethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid (PubChem CID 67449182) has the molecular formula C27H21F3N4O4 and a molecular weight of 522.48 g/mol. Its IUPAC name is (2'S,3R)-5-methoxy-2'-[3-[(E)-2-pyridin-4-ylethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2'S,3R)-5-methoxy-2'-[3-[(E)-2-pyridin-4-ylethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
PubChem CID67449182
Molecular FormulaC27H21F3N4O4
Molecular Weight522.48 g/mol
Exact Mass522.15
IUPAC Name(2'S,3R)-5-methoxy-2'-[3-[(E)-2-pyridin-4-ylethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccncc4)n[nH]c3c1)C(=O)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C25H20N4O2.C2HF3O2/c1-31-17-4-7-22-19(13-17)25(24(30)27-22)14-20(25)16-3-5-18-21(28-29-23(18)12-16)6-2-15-8-10-26-11-9-15;3-2(4,5)1(6)7/h2-13,20H,14H2,1H3,(H,27,30)(H,28,29);(H,6,7)/b6-2+;/t20-,25-;/m0./s1
InChIKeyRMUQYQYNGHCGSD-ZFZGCEOJSA-N
XLogP5.15
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.48
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-5-methoxy-2'-[3-[(E)-2-pyridin-4-ylethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (2'S,3R)-5-methoxy-2'-[3-[(E)-2-pyridin-4-ylethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid (CID 67449182) is (2'S,3R)-5-methoxy-2'-[3-[(E)-2-pyridin-4-ylethenyl]-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)-5-methoxy-2'-[3-[(E)-2-pyridin-4-ylethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2'S,3R)-5-methoxy-2'-[3-[(E)-2-pyridin-4-ylethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccncc4)n[nH]c3c1)C(=O)N2.O=C(O)C(F)(F)F.
What is the InChIKey of (2'S,3R)-5-methoxy-2'-[3-[(E)-2-pyridin-4-ylethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is RMUQYQYNGHCGSD-ZFZGCEOJSA-N. The full InChI is InChI=1S/C25H20N4O2.C2HF3O2/c1-31-17-4-7-22-19(13-17)25(24(30)27-22)14-20(25)16-3-5-18-21(28-29-23(18)12-16)6-2-15-8-10-26-11-9-15;3-2(4,5)1(6)7/h2-13,20H,14H2,1H3,(H,27,30)(H,28,29);(H,6,7)/b6-2+;/t20-,25-;/m0./s1.
What are the key properties of (2'S,3R)-5-methoxy-2'-[3-[(E)-2-pyridin-4-ylethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid?
(2'S,3R)-5-methoxy-2'-[3-[(E)-2-pyridin-4-ylethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 522.48 g/mol, XLogP of 5.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-5-methoxy-2'-[3-[(E)-2-pyridin-4-ylethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67449182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).