2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione

C27H20BrNO3 — CID 126137734

IUPAC2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione
SMILESCc1ccccc1OCCn1cc(C=C2C(=O)c3ccccc3C2=O)c2cc(Br)ccc21
InChIInChI=1S/C27H20BrNO3/c1-17-6-2-5-9-25(17)32-13-12-29-16-18(22-15-19(28)10-11-24(22)29)14-23-26(30)20-7-3-4-8-21(20)27(23)31/h2-11,14-16H,12-13H2,1H3
InChIKeyJJRGTBBDSSMZSL-UHFFFAOYSA-N
MW486.37 g/mol
LogP6.25
Rot. Bonds5

About 2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione

2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione (PubChem CID 126137734) has the molecular formula C27H20BrNO3 and a molecular weight of 486.37 g/mol. Its IUPAC name is 2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione
PubChem CID126137734
Molecular FormulaC27H20BrNO3
Molecular Weight486.37 g/mol
Exact Mass485.06
IUPAC Name2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione
SMILESCc1ccccc1OCCn1cc(C=C2C(=O)c3ccccc3C2=O)c2cc(Br)ccc21
InChIInChI=1S/C27H20BrNO3/c1-17-6-2-5-9-25(17)32-13-12-29-16-18(22-15-19(28)10-11-24(22)29)14-23-26(30)20-7-3-4-8-21(20)27(23)31/h2-11,14-16H,12-13H2,1H3
InChIKeyJJRGTBBDSSMZSL-UHFFFAOYSA-N
XLogP6.25
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.37
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione (CID 126137734) is 2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione is Cc1ccccc1OCCn1cc(C=C2C(=O)c3ccccc3C2=O)c2cc(Br)ccc21.
What is the InChIKey of 2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione?
The InChIKey is JJRGTBBDSSMZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrNO3/c1-17-6-2-5-9-25(17)32-13-12-29-16-18(22-15-19(28)10-11-24(22)29)14-23-26(30)20-7-3-4-8-21(20)27(23)31/h2-11,14-16H,12-13H2,1H3.
What are the key properties of 2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione?
2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione has a molecular weight of 486.37 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 126137734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).