5'-[(Z)-1-amino-3-iminoprop-1-enyl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one

C22H22N4O4 — CID 142375553

IUPAC5'-[(Z)-1-amino-3-iminoprop-1-enyl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one
SMILES[H]/N=C/C=C(\N)c1cc([N+](=O)[O-])c2c(c1)C1(CCC1)C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C22H22N4O4/c1-30-16-5-3-14(4-6-16)13-25-20-17(22(21(25)27)8-2-9-22)11-15(18(24)7-10-23)12-19(20)26(28)29/h3-7,10-12,23H,2,8-9,13,24H2,1H3/b18-7-,23-10+
InChIKeyCTZMGFKNBSLUFV-SQJARDDJSA-N
MW406.44 g/mol
LogP3.52
Rot. Bonds6

About 5'-[(Z)-1-amino-3-iminoprop-1-enyl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one

5'-[(Z)-1-amino-3-iminoprop-1-enyl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one (PubChem CID 142375553) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 5'-[(Z)-1-amino-3-iminoprop-1-enyl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-[(Z)-1-amino-3-iminoprop-1-enyl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one
PubChem CID142375553
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name5'-[(Z)-1-amino-3-iminoprop-1-enyl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one
SMILES[H]/N=C/C=C(\N)c1cc([N+](=O)[O-])c2c(c1)C1(CCC1)C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C22H22N4O4/c1-30-16-5-3-14(4-6-16)13-25-20-17(22(21(25)27)8-2-9-22)11-15(18(24)7-10-23)12-19(20)26(28)29/h3-7,10-12,23H,2,8-9,13,24H2,1H3/b18-7-,23-10+
InChIKeyCTZMGFKNBSLUFV-SQJARDDJSA-N
XLogP3.52
TPSA122.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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'-[(Z)-1-amino-3-iminoprop-1-enyl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one?
The IUPAC name of 5'-[(Z)-1-amino-3-iminoprop-1-enyl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one (CID 142375553) is 5'-[(Z)-1-amino-3-iminoprop-1-enyl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one.
What is the SMILES notation for 5'-[(Z)-1-amino-3-iminoprop-1-enyl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one?
The canonical SMILES for 5'-[(Z)-1-amino-3-iminoprop-1-enyl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one is [H]/N=C/C=C(\N)c1cc([N+](=O)[O-])c2c(c1)C1(CCC1)C(=O)N2Cc1ccc(OC)cc1.
What is the InChIKey of 5'-[(Z)-1-amino-3-iminoprop-1-enyl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one?
The InChIKey is CTZMGFKNBSLUFV-SQJARDDJSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-30-16-5-3-14(4-6-16)13-25-20-17(22(21(25)27)8-2-9-22)11-15(18(24)7-10-23)12-19(20)26(28)29/h3-7,10-12,23H,2,8-9,13,24H2,1H3/b18-7-,23-10+.
What are the key properties of 5'-[(Z)-1-amino-3-iminoprop-1-enyl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one?
5'-[(Z)-1-amino-3-iminoprop-1-enyl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one has a molecular weight of 406.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[(Z)-1-amino-3-iminoprop-1-enyl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one is sourced from PubChem (CID 142375553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).