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

C25H27BrN2O4 — CID 135123467

IUPAC7'-bromo-5'-[(Z)-3-(dimethylamino)-2-methoxyprop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
SMILESCO/C(=C\N(C)C)C(=O)c1cc(Br)c2c(c1)C1(CCC1)C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C25H27BrN2O4/c1-27(2)15-21(32-4)23(29)17-12-19-22(20(26)13-17)28(24(30)25(19)10-5-11-25)14-16-6-8-18(31-3)9-7-16/h6-9,12-13,15H,5,10-11,14H2,1-4H3/b21-15-
InChIKeyIONXXPDPLQWPIL-QNGOZBTKSA-N
MW499.41 g/mol
LogP4.66
Rot. Bonds7

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

7'-bromo-5'-[(Z)-3-(dimethylamino)-2-methoxyprop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one (PubChem CID 135123467) has the molecular formula C25H27BrN2O4 and a molecular weight of 499.41 g/mol. Its IUPAC name is 7'-bromo-5'-[(Z)-3-(dimethylamino)-2-methoxyprop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name7'-bromo-5'-[(Z)-3-(dimethylamino)-2-methoxyprop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
PubChem CID135123467
Molecular FormulaC25H27BrN2O4
Molecular Weight499.41 g/mol
Exact Mass498.12
IUPAC Name7'-bromo-5'-[(Z)-3-(dimethylamino)-2-methoxyprop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
SMILESCO/C(=C\N(C)C)C(=O)c1cc(Br)c2c(c1)C1(CCC1)C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C25H27BrN2O4/c1-27(2)15-21(32-4)23(29)17-12-19-22(20(26)13-17)28(24(30)25(19)10-5-11-25)14-16-6-8-18(31-3)9-7-16/h6-9,12-13,15H,5,10-11,14H2,1-4H3/b21-15-
InChIKeyIONXXPDPLQWPIL-QNGOZBTKSA-N
XLogP4.66
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.41
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7'-bromo-5'-[(Z)-3-(dimethylamino)-2-methoxyprop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
The IUPAC name of 7'-bromo-5'-[(Z)-3-(dimethylamino)-2-methoxyprop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one (CID 135123467) is 7'-bromo-5'-[(Z)-3-(dimethylamino)-2-methoxyprop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one.
What is the SMILES notation for 7'-bromo-5'-[(Z)-3-(dimethylamino)-2-methoxyprop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
The canonical SMILES for 7'-bromo-5'-[(Z)-3-(dimethylamino)-2-methoxyprop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one is CO/C(=C\N(C)C)C(=O)c1cc(Br)c2c(c1)C1(CCC1)C(=O)N2Cc1ccc(OC)cc1.
What is the InChIKey of 7'-bromo-5'-[(Z)-3-(dimethylamino)-2-methoxyprop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
The InChIKey is IONXXPDPLQWPIL-QNGOZBTKSA-N. The full InChI is InChI=1S/C25H27BrN2O4/c1-27(2)15-21(32-4)23(29)17-12-19-22(20(26)13-17)28(24(30)25(19)10-5-11-25)14-16-6-8-18(31-3)9-7-16/h6-9,12-13,15H,5,10-11,14H2,1-4H3/b21-15-.
What are the key properties of 7'-bromo-5'-[(Z)-3-(dimethylamino)-2-methoxyprop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
7'-bromo-5'-[(Z)-3-(dimethylamino)-2-methoxyprop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one has a molecular weight of 499.41 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-bromo-5'-[(Z)-3-(dimethylamino)-2-methoxyprop-2-enoyl]-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one is sourced from PubChem (CID 135123467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).