(3R)-2'-[3-[(E)-2-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one

C31H28F2N4O3 — CID 58486275

IUPAC(3R)-2'-[3-[(E)-2-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(CC1c1ccc3c(/C=C/c4cc(F)c(CN5CCOCC5)c(F)c4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C31H28F2N4O3/c1-39-20-4-7-28-23(15-20)31(30(38)34-28)16-24(31)19-3-5-21-27(35-36-29(21)14-19)6-2-18-12-25(32)22(26(33)13-18)17-37-8-10-40-11-9-37/h2-7,12-15,24H,8-11,16-17H2,1H3,(H,34,38)(H,35,36)/b6-2+/t24?,31-/m0/s1
InChIKeyUZFYLZWGFGEELR-ATSBZXBHSA-N
MW542.59 g/mol
LogP5.23
Rot. Bonds6

About (3R)-2'-[3-[(E)-2-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one

(3R)-2'-[3-[(E)-2-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 58486275) has the molecular formula C31H28F2N4O3 and a molecular weight of 542.59 g/mol. Its IUPAC name is (3R)-2'-[3-[(E)-2-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(3R)-2'-[3-[(E)-2-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID58486275
Molecular FormulaC31H28F2N4O3
Molecular Weight542.59 g/mol
Exact Mass542.21
IUPAC Name(3R)-2'-[3-[(E)-2-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(CC1c1ccc3c(/C=C/c4cc(F)c(CN5CCOCC5)c(F)c4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C31H28F2N4O3/c1-39-20-4-7-28-23(15-20)31(30(38)34-28)16-24(31)19-3-5-21-27(35-36-29(21)14-19)6-2-18-12-25(32)22(26(33)13-18)17-37-8-10-40-11-9-37/h2-7,12-15,24H,8-11,16-17H2,1H3,(H,34,38)(H,35,36)/b6-2+/t24?,31-/m0/s1
InChIKeyUZFYLZWGFGEELR-ATSBZXBHSA-N
XLogP5.23
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-2'-[3-[(E)-2-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-2'-[3-[(E)-2-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (3R)-2'-[3-[(E)-2-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (CID 58486275) is (3R)-2'-[3-[(E)-2-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (3R)-2'-[3-[(E)-2-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (3R)-2'-[3-[(E)-2-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is COc1ccc2c(c1)[C@]1(CC1c1ccc3c(/C=C/c4cc(F)c(CN5CCOCC5)c(F)c4)n[nH]c3c1)C(=O)N2.
What is the InChIKey of (3R)-2'-[3-[(E)-2-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is UZFYLZWGFGEELR-ATSBZXBHSA-N. The full InChI is InChI=1S/C31H28F2N4O3/c1-39-20-4-7-28-23(15-20)31(30(38)34-28)16-24(31)19-3-5-21-27(35-36-29(21)14-19)6-2-18-12-25(32)22(26(33)13-18)17-37-8-10-40-11-9-37/h2-7,12-15,24H,8-11,16-17H2,1H3,(H,34,38)(H,35,36)/b6-2+/t24?,31-/m0/s1.
What are the key properties of (3R)-2'-[3-[(E)-2-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
(3R)-2'-[3-[(E)-2-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 542.59 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2'-[3-[(E)-2-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 58486275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).