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

C24H24BrNO3S2 — CID 135123643

IUPAC5'-[3,3-bis(methylsulfanyl)prop-2-enoyl]-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(C(=O)C=C(SC)SC)cc(Br)c32)cc1
InChIInChI=1S/C24H24BrNO3S2/c1-29-17-7-5-15(6-8-17)14-26-22-18(24(23(26)28)9-4-10-24)11-16(12-19(22)25)20(27)13-21(30-2)31-3/h5-8,11-13H,4,9-10,14H2,1-3H3
InChIKeyPWHDSUPOFQNOPR-UHFFFAOYSA-N
MW518.50 g/mol
LogP6.18
Rot. Bonds7

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

5'-[3,3-bis(methylsulfanyl)prop-2-enoyl]-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one (PubChem CID 135123643) has the molecular formula C24H24BrNO3S2 and a molecular weight of 518.50 g/mol. Its IUPAC name is 5'-[3,3-bis(methylsulfanyl)prop-2-enoyl]-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-[3,3-bis(methylsulfanyl)prop-2-enoyl]-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
PubChem CID135123643
Molecular FormulaC24H24BrNO3S2
Molecular Weight518.50 g/mol
Exact Mass517.04
IUPAC Name5'-[3,3-bis(methylsulfanyl)prop-2-enoyl]-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(C(=O)C=C(SC)SC)cc(Br)c32)cc1
InChIInChI=1S/C24H24BrNO3S2/c1-29-17-7-5-15(6-8-17)14-26-22-18(24(23(26)28)9-4-10-24)11-16(12-19(22)25)20(27)13-21(30-2)31-3/h5-8,11-13H,4,9-10,14H2,1-3H3
InChIKeyPWHDSUPOFQNOPR-UHFFFAOYSA-N
XLogP6.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5'-[3,3-bis(methylsulfanyl)prop-2-enoyl]-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
The IUPAC name of 5'-[3,3-bis(methylsulfanyl)prop-2-enoyl]-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one (CID 135123643) is 5'-[3,3-bis(methylsulfanyl)prop-2-enoyl]-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one.
What is the SMILES notation for 5'-[3,3-bis(methylsulfanyl)prop-2-enoyl]-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
The canonical SMILES for 5'-[3,3-bis(methylsulfanyl)prop-2-enoyl]-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one is COc1ccc(CN2C(=O)C3(CCC3)c3cc(C(=O)C=C(SC)SC)cc(Br)c32)cc1.
What is the InChIKey of 5'-[3,3-bis(methylsulfanyl)prop-2-enoyl]-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
The InChIKey is PWHDSUPOFQNOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO3S2/c1-29-17-7-5-15(6-8-17)14-26-22-18(24(23(26)28)9-4-10-24)11-16(12-19(22)25)20(27)13-21(30-2)31-3/h5-8,11-13H,4,9-10,14H2,1-3H3.
What are the key properties of 5'-[3,3-bis(methylsulfanyl)prop-2-enoyl]-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
5'-[3,3-bis(methylsulfanyl)prop-2-enoyl]-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one has a molecular weight of 518.50 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[3,3-bis(methylsulfanyl)prop-2-enoyl]-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one is sourced from PubChem (CID 135123643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).