5'-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one

C28H27N3O3 — CID 147253905

IUPAC5'-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(/C(C=CN)=N/c4ccccc4)cc(O)c32)cc1
InChIInChI=1S/C28H27N3O3/c1-34-22-10-8-19(9-11-22)18-31-26-23(28(27(31)33)13-5-14-28)16-20(17-25(26)32)24(12-15-29)30-21-6-3-2-4-7-21/h2-4,6-12,15-17,32H,5,13-14,18,29H2,1H3/b15-12?,30-24+
InChIKeyBPAZZDMMNWITIG-IZEQVDNUSA-N
MW453.54 g/mol
LogP4.96
Rot. Bonds6

About 5'-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one

5'-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one (PubChem CID 147253905) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 5'-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
PubChem CID147253905
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name5'-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(/C(C=CN)=N/c4ccccc4)cc(O)c32)cc1
InChIInChI=1S/C28H27N3O3/c1-34-22-10-8-19(9-11-22)18-31-26-23(28(27(31)33)13-5-14-28)16-20(17-25(26)32)24(12-15-29)30-21-6-3-2-4-7-21/h2-4,6-12,15-17,32H,5,13-14,18,29H2,1H3/b15-12?,30-24+
InChIKeyBPAZZDMMNWITIG-IZEQVDNUSA-N
XLogP4.96
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5'-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
The IUPAC name of 5'-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one (CID 147253905) is 5'-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one.
What is the SMILES notation for 5'-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
The canonical SMILES for 5'-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one is COc1ccc(CN2C(=O)C3(CCC3)c3cc(/C(C=CN)=N/c4ccccc4)cc(O)c32)cc1.
What is the InChIKey of 5'-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
The InChIKey is BPAZZDMMNWITIG-IZEQVDNUSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-34-22-10-8-19(9-11-22)18-31-26-23(28(27(31)33)13-5-14-28)16-20(17-25(26)32)24(12-15-29)30-21-6-3-2-4-7-21/h2-4,6-12,15-17,32H,5,13-14,18,29H2,1H3/b15-12?,30-24+.
What are the key properties of 5'-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
5'-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one has a molecular weight of 453.54 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one is sourced from PubChem (CID 147253905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).