7'-bromo-5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one

C24H25BrN2O3 — CID 135123267

IUPAC7'-bromo-5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(C(=O)/C=C/N(C)C)cc(Br)c32)cc1
InChIInChI=1S/C24H25BrN2O3/c1-26(2)12-9-21(28)17-13-19-22(20(25)14-17)27(23(29)24(19)10-4-11-24)15-16-5-7-18(30-3)8-6-16/h5-9,12-14H,4,10-11,15H2,1-3H3/b12-9+
InChIKeyLTLUWNFABJLPCZ-FMIVXFBMSA-N
MW469.38 g/mol
LogP4.68
Rot. Bonds6

About 7'-bromo-5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one

7'-bromo-5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one (PubChem CID 135123267) has the molecular formula C24H25BrN2O3 and a molecular weight of 469.38 g/mol. Its IUPAC name is 7'-bromo-5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name7'-bromo-5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
PubChem CID135123267
Molecular FormulaC24H25BrN2O3
Molecular Weight469.38 g/mol
Exact Mass468.10
IUPAC Name7'-bromo-5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(C(=O)/C=C/N(C)C)cc(Br)c32)cc1
InChIInChI=1S/C24H25BrN2O3/c1-26(2)12-9-21(28)17-13-19-22(20(25)14-17)27(23(29)24(19)10-4-11-24)15-16-5-7-18(30-3)8-6-16/h5-9,12-14H,4,10-11,15H2,1-3H3/b12-9+
InChIKeyLTLUWNFABJLPCZ-FMIVXFBMSA-N
XLogP4.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7'-bromo-5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
The IUPAC name of 7'-bromo-5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one (CID 135123267) is 7'-bromo-5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one.
What is the SMILES notation for 7'-bromo-5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
The canonical SMILES for 7'-bromo-5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one is COc1ccc(CN2C(=O)C3(CCC3)c3cc(C(=O)/C=C/N(C)C)cc(Br)c32)cc1.
What is the InChIKey of 7'-bromo-5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
The InChIKey is LTLUWNFABJLPCZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H25BrN2O3/c1-26(2)12-9-21(28)17-13-19-22(20(25)14-17)27(23(29)24(19)10-4-11-24)15-16-5-7-18(30-3)8-6-16/h5-9,12-14H,4,10-11,15H2,1-3H3/b12-9+.
What are the key properties of 7'-bromo-5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
7'-bromo-5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one has a molecular weight of 469.38 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-bromo-5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one is sourced from PubChem (CID 135123267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).