ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

C21H17Cl2N3O2 — CID 18412215

IUPACethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c3cc(N)ccc3n(Cc3cc(Cl)ccc3Cl)c2cn1
InChIInChI=1S/C21H17Cl2N3O2/c1-2-28-21(27)18-9-16-15-8-14(24)4-6-19(15)26(20(16)10-25-18)11-12-7-13(22)3-5-17(12)23/h3-10H,2,11,24H2,1H3
InChIKeyUEZQIQRDDRPULI-UHFFFAOYSA-N
MW414.29 g/mol
LogP5.30
Rot. Bonds4

About ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (PubChem CID 18412215) has the molecular formula C21H17Cl2N3O2 and a molecular weight of 414.29 g/mol. Its IUPAC name is ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
PubChem CID18412215
Molecular FormulaC21H17Cl2N3O2
Molecular Weight414.29 g/mol
Exact Mass413.07
IUPAC Nameethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c3cc(N)ccc3n(Cc3cc(Cl)ccc3Cl)c2cn1
InChIInChI=1S/C21H17Cl2N3O2/c1-2-28-21(27)18-9-16-15-8-14(24)4-6-19(15)26(20(16)10-25-18)11-12-7-13(22)3-5-17(12)23/h3-10H,2,11,24H2,1H3
InChIKeyUEZQIQRDDRPULI-UHFFFAOYSA-N
XLogP5.30
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.29
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (CID 18412215) is ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c3cc(N)ccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.
What is the InChIKey of ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is UEZQIQRDDRPULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2/c1-2-28-21(27)18-9-16-15-8-14(24)4-6-19(15)26(20(16)10-25-18)11-12-7-13(22)3-5-17(12)23/h3-10H,2,11,24H2,1H3.
What are the key properties of ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 414.29 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 18412215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).