ethyl 1-bromo-10-(4-chlorophenyl)sulfanyl-3-fluoro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate

C21H16BrClFNO3S — CID 58760777

IUPACethyl 1-bromo-10-(4-chlorophenyl)sulfanyl-3-fluoro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate
SMILESCCOC(=O)C1CCn2c(c(Sc3ccc(Cl)cc3)c3c(Br)cc(F)cc32)C1=O
InChIInChI=1S/C21H16BrClFNO3S/c1-2-28-21(27)14-7-8-25-16-10-12(24)9-15(22)17(16)20(18(25)19(14)26)29-13-5-3-11(23)4-6-13/h3-6,9-10,14H,2,7-8H2,1H3
InChIKeyGLLZYNSWLKZZQV-UHFFFAOYSA-N
MW496.79 g/mol
LogP6.11
Rot. Bonds4

About ethyl 1-bromo-10-(4-chlorophenyl)sulfanyl-3-fluoro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate

ethyl 1-bromo-10-(4-chlorophenyl)sulfanyl-3-fluoro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate (PubChem CID 58760777) has the molecular formula C21H16BrClFNO3S and a molecular weight of 496.79 g/mol. Its IUPAC name is ethyl 1-bromo-10-(4-chlorophenyl)sulfanyl-3-fluoro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate.

Molecular Properties

Compound Nameethyl 1-bromo-10-(4-chlorophenyl)sulfanyl-3-fluoro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate
PubChem CID58760777
Molecular FormulaC21H16BrClFNO3S
Molecular Weight496.79 g/mol
Exact Mass494.97
IUPAC Nameethyl 1-bromo-10-(4-chlorophenyl)sulfanyl-3-fluoro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate
SMILESCCOC(=O)C1CCn2c(c(Sc3ccc(Cl)cc3)c3c(Br)cc(F)cc32)C1=O
InChIInChI=1S/C21H16BrClFNO3S/c1-2-28-21(27)14-7-8-25-16-10-12(24)9-15(22)17(16)20(18(25)19(14)26)29-13-5-3-11(23)4-6-13/h3-6,9-10,14H,2,7-8H2,1H3
InChIKeyGLLZYNSWLKZZQV-UHFFFAOYSA-N
XLogP6.11
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.79
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-bromo-10-(4-chlorophenyl)sulfanyl-3-fluoro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate with MolForge

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Related Compounds

[5-bromo-4-(4-chlorophenyl)sulfanyl-7-iodo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] propanoate
CID 91340157
2-[(9S)-10-(4-chlorophenyl)sulfanyl-3-fluoro-1-propan-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 59252686
2-[(9R)-1-acetyl-10-(4-chlorophenyl)sulfanyl-3-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 59363865
ethyl 5-bromo-7,8-dichloro-2,3-dihydro-1H-pyrrolo[1,2-a]indole-3-carboxylate
CID 170426679
methyl 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
CID 90829205
[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methoxyethyl)-6-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate
CID 91526948
ethyl 1-(4-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 75925808
ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride
CID 6461141
ethyl 5-oxo-1-phosphanyl-2,3,4,7-tetrahydro-1-benzazepin-7-ide-4-carboxylate;vanadium
CID 59550589
ethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate
CID 28834341
ethyl 1-(2-bromo-5-chlorobenzoyl)piperidine-4-carboxylate
CID 78849118
ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 110759367

Frequently Asked Questions

What is the IUPAC name of ethyl 1-bromo-10-(4-chlorophenyl)sulfanyl-3-fluoro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate?
The IUPAC name of ethyl 1-bromo-10-(4-chlorophenyl)sulfanyl-3-fluoro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate (CID 58760777) is ethyl 1-bromo-10-(4-chlorophenyl)sulfanyl-3-fluoro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate.
What is the SMILES notation for ethyl 1-bromo-10-(4-chlorophenyl)sulfanyl-3-fluoro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate?
The canonical SMILES for ethyl 1-bromo-10-(4-chlorophenyl)sulfanyl-3-fluoro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate is CCOC(=O)C1CCn2c(c(Sc3ccc(Cl)cc3)c3c(Br)cc(F)cc32)C1=O.
What is the InChIKey of ethyl 1-bromo-10-(4-chlorophenyl)sulfanyl-3-fluoro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate?
The InChIKey is GLLZYNSWLKZZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClFNO3S/c1-2-28-21(27)14-7-8-25-16-10-12(24)9-15(22)17(16)20(18(25)19(14)26)29-13-5-3-11(23)4-6-13/h3-6,9-10,14H,2,7-8H2,1H3.
What are the key properties of ethyl 1-bromo-10-(4-chlorophenyl)sulfanyl-3-fluoro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate?
ethyl 1-bromo-10-(4-chlorophenyl)sulfanyl-3-fluoro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate has a molecular weight of 496.79 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-bromo-10-(4-chlorophenyl)sulfanyl-3-fluoro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate is sourced from PubChem (CID 58760777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).