7'-methoxy-1'-[(4-methoxyphenyl)methyl]-5'-[2-(3-morpholin-4-ylphenyl)pyrazol-3-yl]spiro[cyclobutane-1,3'-indole]-2'-one

C33H34N4O4 — CID 135123219

IUPAC7'-methoxy-1'-[(4-methoxyphenyl)methyl]-5'-[2-(3-morpholin-4-ylphenyl)pyrazol-3-yl]spiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccnn4-c4cccc(N5CCOCC5)c4)cc(OC)c32)cc1
InChIInChI=1S/C33H34N4O4/c1-39-27-9-7-23(8-10-27)22-36-31-28(33(32(36)38)12-4-13-33)19-24(20-30(31)40-2)29-11-14-34-37(29)26-6-3-5-25(21-26)35-15-17-41-18-16-35/h3,5-11,14,19-21H,4,12-13,15-18,22H2,1-2H3
InChIKeyWMVSRCYYPNEQRJ-UHFFFAOYSA-N
MW550.66 g/mol
LogP5.36
Rot. Bonds7

About 7'-methoxy-1'-[(4-methoxyphenyl)methyl]-5'-[2-(3-morpholin-4-ylphenyl)pyrazol-3-yl]spiro[cyclobutane-1,3'-indole]-2'-one

7'-methoxy-1'-[(4-methoxyphenyl)methyl]-5'-[2-(3-morpholin-4-ylphenyl)pyrazol-3-yl]spiro[cyclobutane-1,3'-indole]-2'-one (PubChem CID 135123219) has the molecular formula C33H34N4O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is 7'-methoxy-1'-[(4-methoxyphenyl)methyl]-5'-[2-(3-morpholin-4-ylphenyl)pyrazol-3-yl]spiro[cyclobutane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name7'-methoxy-1'-[(4-methoxyphenyl)methyl]-5'-[2-(3-morpholin-4-ylphenyl)pyrazol-3-yl]spiro[cyclobutane-1,3'-indole]-2'-one
PubChem CID135123219
Molecular FormulaC33H34N4O4
Molecular Weight550.66 g/mol
Exact Mass550.26
IUPAC Name7'-methoxy-1'-[(4-methoxyphenyl)methyl]-5'-[2-(3-morpholin-4-ylphenyl)pyrazol-3-yl]spiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccnn4-c4cccc(N5CCOCC5)c4)cc(OC)c32)cc1
InChIInChI=1S/C33H34N4O4/c1-39-27-9-7-23(8-10-27)22-36-31-28(33(32(36)38)12-4-13-33)19-24(20-30(31)40-2)29-11-14-34-37(29)26-6-3-5-25(21-26)35-15-17-41-18-16-35/h3,5-11,14,19-21H,4,12-13,15-18,22H2,1-2H3
InChIKeyWMVSRCYYPNEQRJ-UHFFFAOYSA-N
XLogP5.36
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7'-methoxy-1'-[(4-methoxyphenyl)methyl]-5'-[2-(3-morpholin-4-ylphenyl)pyrazol-3-yl]spiro[cyclobutane-1,3'-indole]-2'-one?
The IUPAC name of 7'-methoxy-1'-[(4-methoxyphenyl)methyl]-5'-[2-(3-morpholin-4-ylphenyl)pyrazol-3-yl]spiro[cyclobutane-1,3'-indole]-2'-one (CID 135123219) is 7'-methoxy-1'-[(4-methoxyphenyl)methyl]-5'-[2-(3-morpholin-4-ylphenyl)pyrazol-3-yl]spiro[cyclobutane-1,3'-indole]-2'-one.
What is the SMILES notation for 7'-methoxy-1'-[(4-methoxyphenyl)methyl]-5'-[2-(3-morpholin-4-ylphenyl)pyrazol-3-yl]spiro[cyclobutane-1,3'-indole]-2'-one?
The canonical SMILES for 7'-methoxy-1'-[(4-methoxyphenyl)methyl]-5'-[2-(3-morpholin-4-ylphenyl)pyrazol-3-yl]spiro[cyclobutane-1,3'-indole]-2'-one is COc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccnn4-c4cccc(N5CCOCC5)c4)cc(OC)c32)cc1.
What is the InChIKey of 7'-methoxy-1'-[(4-methoxyphenyl)methyl]-5'-[2-(3-morpholin-4-ylphenyl)pyrazol-3-yl]spiro[cyclobutane-1,3'-indole]-2'-one?
The InChIKey is WMVSRCYYPNEQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O4/c1-39-27-9-7-23(8-10-27)22-36-31-28(33(32(36)38)12-4-13-33)19-24(20-30(31)40-2)29-11-14-34-37(29)26-6-3-5-25(21-26)35-15-17-41-18-16-35/h3,5-11,14,19-21H,4,12-13,15-18,22H2,1-2H3.
What are the key properties of 7'-methoxy-1'-[(4-methoxyphenyl)methyl]-5'-[2-(3-morpholin-4-ylphenyl)pyrazol-3-yl]spiro[cyclobutane-1,3'-indole]-2'-one?
7'-methoxy-1'-[(4-methoxyphenyl)methyl]-5'-[2-(3-morpholin-4-ylphenyl)pyrazol-3-yl]spiro[cyclobutane-1,3'-indole]-2'-one has a molecular weight of 550.66 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-methoxy-1'-[(4-methoxyphenyl)methyl]-5'-[2-(3-morpholin-4-ylphenyl)pyrazol-3-yl]spiro[cyclobutane-1,3'-indole]-2'-one is sourced from PubChem (CID 135123219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).