(2S)-5-bromo-2-(6-methylquinolin-2-yl)indene-1,3-dione

C19H12BrNO2 — CID 98107557

IUPAC(2S)-5-bromo-2-(6-methylquinolin-2-yl)indene-1,3-dione
SMILESCc1ccc2nc([C@H]3C(=O)c4ccc(Br)cc4C3=O)ccc2c1
InChIInChI=1S/C19H12BrNO2/c1-10-2-6-15-11(8-10)3-7-16(21-15)17-18(22)13-5-4-12(20)9-14(13)19(17)23/h2-9,17H,1H3/t17-/m0/s1
InChIKeySFNPDRBXDYCLRR-KRWDZBQOSA-N
MW366.21 g/mol
LogP4.47
Rot. Bonds1

About (2S)-5-bromo-2-(6-methylquinolin-2-yl)indene-1,3-dione

(2S)-5-bromo-2-(6-methylquinolin-2-yl)indene-1,3-dione (PubChem CID 98107557) has the molecular formula C19H12BrNO2 and a molecular weight of 366.21 g/mol. Its IUPAC name is (2S)-5-bromo-2-(6-methylquinolin-2-yl)indene-1,3-dione.

Molecular Properties

Compound Name(2S)-5-bromo-2-(6-methylquinolin-2-yl)indene-1,3-dione
PubChem CID98107557
Molecular FormulaC19H12BrNO2
Molecular Weight366.21 g/mol
Exact Mass365.01
IUPAC Name(2S)-5-bromo-2-(6-methylquinolin-2-yl)indene-1,3-dione
SMILESCc1ccc2nc([C@H]3C(=O)c4ccc(Br)cc4C3=O)ccc2c1
InChIInChI=1S/C19H12BrNO2/c1-10-2-6-15-11(8-10)3-7-16(21-15)17-18(22)13-5-4-12(20)9-14(13)19(17)23/h2-9,17H,1H3/t17-/m0/s1
InChIKeySFNPDRBXDYCLRR-KRWDZBQOSA-N
XLogP4.47
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-bromo-2-(6-methylquinolin-2-yl)indene-1,3-dione?
The IUPAC name of (2S)-5-bromo-2-(6-methylquinolin-2-yl)indene-1,3-dione (CID 98107557) is (2S)-5-bromo-2-(6-methylquinolin-2-yl)indene-1,3-dione.
What is the SMILES notation for (2S)-5-bromo-2-(6-methylquinolin-2-yl)indene-1,3-dione?
The canonical SMILES for (2S)-5-bromo-2-(6-methylquinolin-2-yl)indene-1,3-dione is Cc1ccc2nc([C@H]3C(=O)c4ccc(Br)cc4C3=O)ccc2c1.
What is the InChIKey of (2S)-5-bromo-2-(6-methylquinolin-2-yl)indene-1,3-dione?
The InChIKey is SFNPDRBXDYCLRR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H12BrNO2/c1-10-2-6-15-11(8-10)3-7-16(21-15)17-18(22)13-5-4-12(20)9-14(13)19(17)23/h2-9,17H,1H3/t17-/m0/s1.
What are the key properties of (2S)-5-bromo-2-(6-methylquinolin-2-yl)indene-1,3-dione?
(2S)-5-bromo-2-(6-methylquinolin-2-yl)indene-1,3-dione has a molecular weight of 366.21 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-bromo-2-(6-methylquinolin-2-yl)indene-1,3-dione is sourced from PubChem (CID 98107557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).