methyl (4S)-4-(5-bromo-2-ethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate

C23H20BrNO4 — CID 1365154

IUPACmethyl (4S)-4-(5-bromo-2-ethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCCOc1ccc(Br)cc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)c1ccccc12
InChIInChI=1S/C23H20BrNO4/c1-4-29-17-10-9-13(24)11-16(17)19-18(23(27)28-3)12(2)25-21-14-7-5-6-8-15(14)22(26)20(19)21/h5-11,19,25H,4H2,1-3H3/t19-/m1/s1
InChIKeyIKSWBIGJQVISFW-LJQANCHMSA-N
MW454.32 g/mol
LogP4.59
Rot. Bonds4

About methyl (4S)-4-(5-bromo-2-ethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate

methyl (4S)-4-(5-bromo-2-ethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 1365154) has the molecular formula C23H20BrNO4 and a molecular weight of 454.32 g/mol. Its IUPAC name is methyl (4S)-4-(5-bromo-2-ethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(5-bromo-2-ethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
PubChem CID1365154
Molecular FormulaC23H20BrNO4
Molecular Weight454.32 g/mol
Exact Mass453.06
IUPAC Namemethyl (4S)-4-(5-bromo-2-ethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCCOc1ccc(Br)cc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)c1ccccc12
InChIInChI=1S/C23H20BrNO4/c1-4-29-17-10-9-13(24)11-16(17)19-18(23(27)28-3)12(2)25-21-14-7-5-6-8-15(14)22(26)20(19)21/h5-11,19,25H,4H2,1-3H3/t19-/m1/s1
InChIKeyIKSWBIGJQVISFW-LJQANCHMSA-N
XLogP4.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_keto_A(9)', 'substructure': 'N/A'}

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Related Compounds

2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid
CID 4588254
methyl (4R)-4-(2,4-diethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 51416466
methyl (4S)-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 94862448
2-[2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid
CID 2890287
methyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1105272
methyl 2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2888971
methyl (4R)-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 98075181
methyl 4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2890786
methyl 4-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2891002
methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 51420451
methyl (4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 6549459
methyl (4S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1082337

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(5-bromo-2-ethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl (4S)-4-(5-bromo-2-ethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 1365154) is methyl (4S)-4-(5-bromo-2-ethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl (4S)-4-(5-bromo-2-ethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl (4S)-4-(5-bromo-2-ethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is CCOc1ccc(Br)cc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)c1ccccc12.
What is the InChIKey of methyl (4S)-4-(5-bromo-2-ethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The InChIKey is IKSWBIGJQVISFW-LJQANCHMSA-N. The full InChI is InChI=1S/C23H20BrNO4/c1-4-29-17-10-9-13(24)11-16(17)19-18(23(27)28-3)12(2)25-21-14-7-5-6-8-15(14)22(26)20(19)21/h5-11,19,25H,4H2,1-3H3/t19-/m1/s1.
What are the key properties of methyl (4S)-4-(5-bromo-2-ethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
methyl (4S)-4-(5-bromo-2-ethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 454.32 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(5-bromo-2-ethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 1365154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).