ethyl 3-chloropyrido[1,2-b]isoindole-6-carboxylate

C45H36Cl3N3O6 — CID 139049054

IUPACethyl 3-chloropyrido[1,2-b]isoindole-6-carboxylate
SMILESCCOC(=O)c1c2ccccc2c2ccc(Cl)cn12.CCOC(=O)c1c2ccccc2c2ccc(Cl)cn12.CCOC(=O)c1c2ccccc2c2ccc(Cl)cn12
InChIInChI=1S/3C15H12ClNO2/c3*1-2-19-15(18)14-12-6-4-3-5-11(12)13-8-7-10(16)9-17(13)14/h3*3-9H,2H2,1H3
InChIKeyULTSYQCOTBIVNH-UHFFFAOYSA-N
MW821.16 g/mol
LogP11.77
Rot. Bonds6

About ethyl 3-chloropyrido[1,2-b]isoindole-6-carboxylate

ethyl 3-chloropyrido[1,2-b]isoindole-6-carboxylate (PubChem CID 139049054) has the molecular formula C45H36Cl3N3O6 and a molecular weight of 821.16 g/mol. Its IUPAC name is ethyl 3-chloropyrido[1,2-b]isoindole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloropyrido[1,2-b]isoindole-6-carboxylate
PubChem CID139049054
Molecular FormulaC45H36Cl3N3O6
Molecular Weight821.16 g/mol
Exact Mass819.17
IUPAC Nameethyl 3-chloropyrido[1,2-b]isoindole-6-carboxylate
SMILESCCOC(=O)c1c2ccccc2c2ccc(Cl)cn12.CCOC(=O)c1c2ccccc2c2ccc(Cl)cn12.CCOC(=O)c1c2ccccc2c2ccc(Cl)cn12
InChIInChI=1S/3C15H12ClNO2/c3*1-2-19-15(18)14-12-6-4-3-5-11(12)13-8-7-10(16)9-17(13)14/h3*3-9H,2H2,1H3
InChIKeyULTSYQCOTBIVNH-UHFFFAOYSA-N
XLogP11.77
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.16
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 3-chloropyrido[1,2-b]isoindole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 122187134
Ethyl 2-(4-chlorophenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 50901617
Lynamicin G
CID 118712025
Ethyl 9-[5-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
CID 71539200
Ethyl 9-[6-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
CID 71539242
Methyl 1-(1-acetylindol-3-yl)-9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 145981753
Methyl 1-(1-acetylindol-3-yl)-9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 145993114
Methyl 1-(1-acetylindol-3-yl)-9-[(2-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 145993254
5-[9-[(2-Methylphenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 171345226
6-[9-(3-Phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]oxyhexyl 9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carboxylate
CID 101886029
4-(9-Benzylpyrido[3,4-b]indole-3-carbonyl)oxybutyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
CID 122179600
Ethyl 1-(((3-(ethoxycarbonyl)-2-phenyl-1-indolizinyl)(phenyl)methoxy)(phenyl)methyl)-2-phenyl-3-indolizinecarboxylate
CID 373623

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloropyrido[1,2-b]isoindole-6-carboxylate?
The IUPAC name of ethyl 3-chloropyrido[1,2-b]isoindole-6-carboxylate (CID 139049054) is ethyl 3-chloropyrido[1,2-b]isoindole-6-carboxylate.
What is the SMILES notation for ethyl 3-chloropyrido[1,2-b]isoindole-6-carboxylate?
The canonical SMILES for ethyl 3-chloropyrido[1,2-b]isoindole-6-carboxylate is CCOC(=O)c1c2ccccc2c2ccc(Cl)cn12.CCOC(=O)c1c2ccccc2c2ccc(Cl)cn12.CCOC(=O)c1c2ccccc2c2ccc(Cl)cn12.
What is the InChIKey of ethyl 3-chloropyrido[1,2-b]isoindole-6-carboxylate?
The InChIKey is ULTSYQCOTBIVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H12ClNO2/c3*1-2-19-15(18)14-12-6-4-3-5-11(12)13-8-7-10(16)9-17(13)14/h3*3-9H,2H2,1H3.
What are the key properties of ethyl 3-chloropyrido[1,2-b]isoindole-6-carboxylate?
ethyl 3-chloropyrido[1,2-b]isoindole-6-carboxylate has a molecular weight of 821.16 g/mol, XLogP of 11.77, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloropyrido[1,2-b]isoindole-6-carboxylate is sourced from PubChem (CID 139049054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).