5'-[1-[(2,4-difluorophenyl)methyl]pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one

C29H24F2N4O4 — CID 135123273

IUPAC5'-[1-[(2,4-difluorophenyl)methyl]pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccn(Cc5ccc(F)cc5F)n4)cc([N+](=O)[O-])c32)cc1
InChIInChI=1S/C29H24F2N4O4/c1-39-22-7-3-18(4-8-22)16-34-27-23(29(28(34)36)10-2-11-29)13-20(14-26(27)35(37)38)25-9-12-33(32-25)17-19-5-6-21(30)15-24(19)31/h3-9,12-15H,2,10-11,16-17H2,1H3
InChIKeyLTTBUBQRZZMWHX-UHFFFAOYSA-N
MW530.53 g/mol
LogP5.76
Rot. Bonds7

About 5'-[1-[(2,4-difluorophenyl)methyl]pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one

5'-[1-[(2,4-difluorophenyl)methyl]pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one (PubChem CID 135123273) has the molecular formula C29H24F2N4O4 and a molecular weight of 530.53 g/mol. Its IUPAC name is 5'-[1-[(2,4-difluorophenyl)methyl]pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-[1-[(2,4-difluorophenyl)methyl]pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one
PubChem CID135123273
Molecular FormulaC29H24F2N4O4
Molecular Weight530.53 g/mol
Exact Mass530.18
IUPAC Name5'-[1-[(2,4-difluorophenyl)methyl]pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccn(Cc5ccc(F)cc5F)n4)cc([N+](=O)[O-])c32)cc1
InChIInChI=1S/C29H24F2N4O4/c1-39-22-7-3-18(4-8-22)16-34-27-23(29(28(34)36)10-2-11-29)13-20(14-26(27)35(37)38)25-9-12-33(32-25)17-19-5-6-21(30)15-24(19)31/h3-9,12-15H,2,10-11,16-17H2,1H3
InChIKeyLTTBUBQRZZMWHX-UHFFFAOYSA-N
XLogP5.76
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.53
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5'-[1-[(2,4-difluorophenyl)methyl]pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one?
The IUPAC name of 5'-[1-[(2,4-difluorophenyl)methyl]pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one (CID 135123273) is 5'-[1-[(2,4-difluorophenyl)methyl]pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one.
What is the SMILES notation for 5'-[1-[(2,4-difluorophenyl)methyl]pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one?
The canonical SMILES for 5'-[1-[(2,4-difluorophenyl)methyl]pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one is COc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccn(Cc5ccc(F)cc5F)n4)cc([N+](=O)[O-])c32)cc1.
What is the InChIKey of 5'-[1-[(2,4-difluorophenyl)methyl]pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one?
The InChIKey is LTTBUBQRZZMWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N4O4/c1-39-22-7-3-18(4-8-22)16-34-27-23(29(28(34)36)10-2-11-29)13-20(14-26(27)35(37)38)25-9-12-33(32-25)17-19-5-6-21(30)15-24(19)31/h3-9,12-15H,2,10-11,16-17H2,1H3.
What are the key properties of 5'-[1-[(2,4-difluorophenyl)methyl]pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one?
5'-[1-[(2,4-difluorophenyl)methyl]pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one has a molecular weight of 530.53 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[1-[(2,4-difluorophenyl)methyl]pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one is sourced from PubChem (CID 135123273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).