5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclopentane-1,3'-indole]-2'-one

C22H22BrNO3 — CID 135123327

IUPAC5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclopentane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCCC3)c3cc(C(C)=O)cc(Br)c32)cc1
InChIInChI=1S/C22H22BrNO3/c1-14(25)16-11-18-20(19(23)12-16)24(21(26)22(18)9-3-4-10-22)13-15-5-7-17(27-2)8-6-15/h5-8,11-12H,3-4,9-10,13H2,1-2H3
InChIKeySPLZJYGLDJZTCR-UHFFFAOYSA-N
MW428.33 g/mol
LogP5.02
Rot. Bonds4

About 5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclopentane-1,3'-indole]-2'-one

5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclopentane-1,3'-indole]-2'-one (PubChem CID 135123327) has the molecular formula C22H22BrNO3 and a molecular weight of 428.33 g/mol. Its IUPAC name is 5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclopentane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclopentane-1,3'-indole]-2'-one
PubChem CID135123327
Molecular FormulaC22H22BrNO3
Molecular Weight428.33 g/mol
Exact Mass427.08
IUPAC Name5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclopentane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCCC3)c3cc(C(C)=O)cc(Br)c32)cc1
InChIInChI=1S/C22H22BrNO3/c1-14(25)16-11-18-20(19(23)12-16)24(21(26)22(18)9-3-4-10-22)13-15-5-7-17(27-2)8-6-15/h5-8,11-12H,3-4,9-10,13H2,1-2H3
InChIKeySPLZJYGLDJZTCR-UHFFFAOYSA-N
XLogP5.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.33
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclopentane-1,3'-indole]-2'-one?
The IUPAC name of 5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclopentane-1,3'-indole]-2'-one (CID 135123327) is 5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclopentane-1,3'-indole]-2'-one.
What is the SMILES notation for 5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclopentane-1,3'-indole]-2'-one?
The canonical SMILES for 5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclopentane-1,3'-indole]-2'-one is COc1ccc(CN2C(=O)C3(CCCC3)c3cc(C(C)=O)cc(Br)c32)cc1.
What is the InChIKey of 5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclopentane-1,3'-indole]-2'-one?
The InChIKey is SPLZJYGLDJZTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO3/c1-14(25)16-11-18-20(19(23)12-16)24(21(26)22(18)9-3-4-10-22)13-15-5-7-17(27-2)8-6-15/h5-8,11-12H,3-4,9-10,13H2,1-2H3.
What are the key properties of 5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclopentane-1,3'-indole]-2'-one?
5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclopentane-1,3'-indole]-2'-one has a molecular weight of 428.33 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclopentane-1,3'-indole]-2'-one is sourced from PubChem (CID 135123327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).