1'-[(4-methoxyphenyl)methyl]-7'-[(6-nitro-3-pyridinyl)oxy]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one

C33H27N5O5 — CID 135123281

IUPAC1'-[(4-methoxyphenyl)methyl]-7'-[(6-nitro-3-pyridinyl)oxy]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccnn4-c4ccccc4)cc(Oc4ccc([N+](=O)[O-])nc4)c32)cc1
InChIInChI=1S/C33H27N5O5/c1-42-25-10-8-22(9-11-25)21-36-31-27(33(32(36)39)15-5-16-33)18-23(28-14-17-35-37(28)24-6-3-2-4-7-24)19-29(31)43-26-12-13-30(34-20-26)38(40)41/h2-4,6-14,17-20H,5,15-16,21H2,1H3
InChIKeyLPNWGZLFNPEADK-UHFFFAOYSA-N
MW573.61 g/mol
LogP6.61
Rot. Bonds8

About 1'-[(4-methoxyphenyl)methyl]-7'-[(6-nitro-3-pyridinyl)oxy]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one

1'-[(4-methoxyphenyl)methyl]-7'-[(6-nitro-3-pyridinyl)oxy]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one (PubChem CID 135123281) has the molecular formula C33H27N5O5 and a molecular weight of 573.61 g/mol. Its IUPAC name is 1'-[(4-methoxyphenyl)methyl]-7'-[(6-nitro-3-pyridinyl)oxy]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[(4-methoxyphenyl)methyl]-7'-[(6-nitro-3-pyridinyl)oxy]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one
PubChem CID135123281
Molecular FormulaC33H27N5O5
Molecular Weight573.61 g/mol
Exact Mass573.20
IUPAC Name1'-[(4-methoxyphenyl)methyl]-7'-[(6-nitro-3-pyridinyl)oxy]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccnn4-c4ccccc4)cc(Oc4ccc([N+](=O)[O-])nc4)c32)cc1
InChIInChI=1S/C33H27N5O5/c1-42-25-10-8-22(9-11-25)21-36-31-27(33(32(36)39)15-5-16-33)18-23(28-14-17-35-37(28)24-6-3-2-4-7-24)19-29(31)43-26-12-13-30(34-20-26)38(40)41/h2-4,6-14,17-20H,5,15-16,21H2,1H3
InChIKeyLPNWGZLFNPEADK-UHFFFAOYSA-N
XLogP6.61
TPSA112.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.61
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-[(4-methoxyphenyl)methyl]-7'-[(6-nitro-3-pyridinyl)oxy]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one?
The IUPAC name of 1'-[(4-methoxyphenyl)methyl]-7'-[(6-nitro-3-pyridinyl)oxy]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one (CID 135123281) is 1'-[(4-methoxyphenyl)methyl]-7'-[(6-nitro-3-pyridinyl)oxy]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one.
What is the SMILES notation for 1'-[(4-methoxyphenyl)methyl]-7'-[(6-nitro-3-pyridinyl)oxy]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one?
The canonical SMILES for 1'-[(4-methoxyphenyl)methyl]-7'-[(6-nitro-3-pyridinyl)oxy]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one is COc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccnn4-c4ccccc4)cc(Oc4ccc([N+](=O)[O-])nc4)c32)cc1.
What is the InChIKey of 1'-[(4-methoxyphenyl)methyl]-7'-[(6-nitro-3-pyridinyl)oxy]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one?
The InChIKey is LPNWGZLFNPEADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O5/c1-42-25-10-8-22(9-11-25)21-36-31-27(33(32(36)39)15-5-16-33)18-23(28-14-17-35-37(28)24-6-3-2-4-7-24)19-29(31)43-26-12-13-30(34-20-26)38(40)41/h2-4,6-14,17-20H,5,15-16,21H2,1H3.
What are the key properties of 1'-[(4-methoxyphenyl)methyl]-7'-[(6-nitro-3-pyridinyl)oxy]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one?
1'-[(4-methoxyphenyl)methyl]-7'-[(6-nitro-3-pyridinyl)oxy]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one has a molecular weight of 573.61 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-methoxyphenyl)methyl]-7'-[(6-nitro-3-pyridinyl)oxy]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one is sourced from PubChem (CID 135123281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).