propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

C22H18Cl2N2O2 — CID 18412200

IUPACpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESCCCOC(=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1
InChIInChI=1S/C22H18Cl2N2O2/c1-2-9-28-22(27)19-11-17-16-5-3-4-6-20(16)26(21(17)12-25-19)13-14-10-15(23)7-8-18(14)24/h3-8,10-12H,2,9,13H2,1H3
InChIKeyZADIUXUOTKACGA-UHFFFAOYSA-N
MW413.30 g/mol
LogP6.11
Rot. Bonds5

About propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (PubChem CID 18412200) has the molecular formula C22H18Cl2N2O2 and a molecular weight of 413.30 g/mol. Its IUPAC name is propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namepropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
PubChem CID18412200
Molecular FormulaC22H18Cl2N2O2
Molecular Weight413.30 g/mol
Exact Mass412.07
IUPAC Namepropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESCCCOC(=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1
InChIInChI=1S/C22H18Cl2N2O2/c1-2-9-28-22(27)19-11-17-16-5-3-4-6-20(16)26(21(17)12-25-19)13-14-10-15(23)7-8-18(14)24/h3-8,10-12H,2,9,13H2,1H3
InChIKeyZADIUXUOTKACGA-UHFFFAOYSA-N
XLogP6.11
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.30
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (CID 18412200) is propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is CCCOC(=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.
What is the InChIKey of propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is ZADIUXUOTKACGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O2/c1-2-9-28-22(27)19-11-17-16-5-3-4-6-20(16)26(21(17)12-25-19)13-14-10-15(23)7-8-18(14)24/h3-8,10-12H,2,9,13H2,1H3.
What are the key properties of propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 413.30 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 18412200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).