3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one

C20H13Br2NOS — CID 72608334

IUPAC3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one
SMILESCc1c(Br)cc(C=C2C(=O)Nc3ccc(-c4ccsc4)cc32)cc1Br
InChIInChI=1S/C20H13Br2NOS/c1-11-17(21)7-12(8-18(11)22)6-16-15-9-13(14-4-5-25-10-14)2-3-19(15)23-20(16)24/h2-10H,1H3,(H,23,24)
InChIKeyCIIVVTLTRXDZHD-UHFFFAOYSA-N
MW475.21 g/mol
LogP6.74
Rot. Bonds2

About 3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one

3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one (PubChem CID 72608334) has the molecular formula C20H13Br2NOS and a molecular weight of 475.21 g/mol. Its IUPAC name is 3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one.

Molecular Properties

Compound Name3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one
PubChem CID72608334
Molecular FormulaC20H13Br2NOS
Molecular Weight475.21 g/mol
Exact Mass472.91
IUPAC Name3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one
SMILESCc1c(Br)cc(C=C2C(=O)Nc3ccc(-c4ccsc4)cc32)cc1Br
InChIInChI=1S/C20H13Br2NOS/c1-11-17(21)7-12(8-18(11)22)6-16-15-9-13(14-4-5-25-10-14)2-3-19(15)23-20(16)24/h2-10H,1H3,(H,23,24)
InChIKeyCIIVVTLTRXDZHD-UHFFFAOYSA-N
XLogP6.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.21
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one?
The IUPAC name of 3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one (CID 72608334) is 3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one.
What is the SMILES notation for 3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one?
The canonical SMILES for 3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one is Cc1c(Br)cc(C=C2C(=O)Nc3ccc(-c4ccsc4)cc32)cc1Br.
What is the InChIKey of 3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one?
The InChIKey is CIIVVTLTRXDZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Br2NOS/c1-11-17(21)7-12(8-18(11)22)6-16-15-9-13(14-4-5-25-10-14)2-3-19(15)23-20(16)24/h2-10H,1H3,(H,23,24).
What are the key properties of 3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one?
3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one has a molecular weight of 475.21 g/mol, XLogP of 6.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one is sourced from PubChem (CID 72608334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).