5'-bromo-1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one

C25H29BrN2O3 — CID 135123566

IUPAC5'-bromo-1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(Br)cc(OC4CCN(C)CC4)c32)cc1
InChIInChI=1S/C25H29BrN2O3/c1-27-12-8-20(9-13-27)31-22-15-18(26)14-21-23(22)28(24(29)25(21)10-3-11-25)16-17-4-6-19(30-2)7-5-17/h4-7,14-15,20H,3,8-13,16H2,1-2H3
InChIKeyVBYPLQFQKBHXHM-UHFFFAOYSA-N
MW485.42 g/mol
LogP4.90
Rot. Bonds5

About 5'-bromo-1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one

5'-bromo-1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one (PubChem CID 135123566) has the molecular formula C25H29BrN2O3 and a molecular weight of 485.42 g/mol. Its IUPAC name is 5'-bromo-1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-bromo-1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one
PubChem CID135123566
Molecular FormulaC25H29BrN2O3
Molecular Weight485.42 g/mol
Exact Mass484.14
IUPAC Name5'-bromo-1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(Br)cc(OC4CCN(C)CC4)c32)cc1
InChIInChI=1S/C25H29BrN2O3/c1-27-12-8-20(9-13-27)31-22-15-18(26)14-21-23(22)28(24(29)25(21)10-3-11-25)16-17-4-6-19(30-2)7-5-17/h4-7,14-15,20H,3,8-13,16H2,1-2H3
InChIKeyVBYPLQFQKBHXHM-UHFFFAOYSA-N
XLogP4.90
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.42
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5'-bromo-1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one?
The IUPAC name of 5'-bromo-1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one (CID 135123566) is 5'-bromo-1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one.
What is the SMILES notation for 5'-bromo-1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one?
The canonical SMILES for 5'-bromo-1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one is COc1ccc(CN2C(=O)C3(CCC3)c3cc(Br)cc(OC4CCN(C)CC4)c32)cc1.
What is the InChIKey of 5'-bromo-1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one?
The InChIKey is VBYPLQFQKBHXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O3/c1-27-12-8-20(9-13-27)31-22-15-18(26)14-21-23(22)28(24(29)25(21)10-3-11-25)16-17-4-6-19(30-2)7-5-17/h4-7,14-15,20H,3,8-13,16H2,1-2H3.
What are the key properties of 5'-bromo-1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one?
5'-bromo-1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one has a molecular weight of 485.42 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-bromo-1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one is sourced from PubChem (CID 135123566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).