[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-bromophenyl)quinoline-4-carboxylate

C30H25BrN2O3 — CID 23794524

IUPAC[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-bromophenyl)quinoline-4-carboxylate
SMILESCN1C(=CC(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)C(C)(C)c2ccccc21
InChIInChI=1S/C30H25BrN2O3/c1-30(2)24-9-5-7-11-27(24)33(3)28(30)16-21(34)18-36-29(35)23-17-26(19-12-14-20(31)15-13-19)32-25-10-6-4-8-22(23)25/h4-17H,18H2,1-3H3
InChIKeyMIWOOEZZUYUOEG-UHFFFAOYSA-N
MW541.45 g/mol
LogP6.70
Rot. Bonds5

About [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-bromophenyl)quinoline-4-carboxylate

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-bromophenyl)quinoline-4-carboxylate (PubChem CID 23794524) has the molecular formula C30H25BrN2O3 and a molecular weight of 541.45 g/mol. Its IUPAC name is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-bromophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-bromophenyl)quinoline-4-carboxylate
PubChem CID23794524
Molecular FormulaC30H25BrN2O3
Molecular Weight541.45 g/mol
Exact Mass540.10
IUPAC Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-bromophenyl)quinoline-4-carboxylate
SMILESCN1C(=CC(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)C(C)(C)c2ccccc21
InChIInChI=1S/C30H25BrN2O3/c1-30(2)24-9-5-7-11-27(24)33(3)28(30)16-21(34)18-36-29(35)23-17-26(19-12-14-20(31)15-13-19)32-25-10-6-4-8-22(23)25/h4-17H,18H2,1-3H3
InChIKeyMIWOOEZZUYUOEG-UHFFFAOYSA-N
XLogP6.70
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.45
LogP ≤ 56.70
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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Related Compounds

[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate
CID 2425199
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 3653366
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23770076
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-4-fluorobenzoate
CID 2091913
methyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 874713
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7603091
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7259036
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 3281235
pentyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 3819494
naphthalen-1-ylmethyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 3939151
2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 4562617

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-bromophenyl)quinoline-4-carboxylate?
The IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-bromophenyl)quinoline-4-carboxylate (CID 23794524) is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-bromophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-bromophenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-bromophenyl)quinoline-4-carboxylate is CN1C(=CC(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)C(C)(C)c2ccccc21.
What is the InChIKey of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-bromophenyl)quinoline-4-carboxylate?
The InChIKey is MIWOOEZZUYUOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrN2O3/c1-30(2)24-9-5-7-11-27(24)33(3)28(30)16-21(34)18-36-29(35)23-17-26(19-12-14-20(31)15-13-19)32-25-10-6-4-8-22(23)25/h4-17H,18H2,1-3H3.
What are the key properties of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-bromophenyl)quinoline-4-carboxylate?
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-bromophenyl)quinoline-4-carboxylate has a molecular weight of 541.45 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-bromophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 23794524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).