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

C23H21Cl2N3O2 — CID 18412201

IUPAC2-(dimethylamino)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESCN(C)CCOC(=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1
InChIInChI=1S/C23H21Cl2N3O2/c1-27(2)9-10-30-23(29)20-12-18-17-5-3-4-6-21(17)28(22(18)13-26-20)14-15-11-16(24)7-8-19(15)25/h3-8,11-13H,9-10,14H2,1-2H3
InChIKeyGHZXOMMUDLOXKM-UHFFFAOYSA-N
MW442.35 g/mol
LogP5.26
Rot. Bonds6

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

2-(dimethylamino)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (PubChem CID 18412201) has the molecular formula C23H21Cl2N3O2 and a molecular weight of 442.35 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
PubChem CID18412201
Molecular FormulaC23H21Cl2N3O2
Molecular Weight442.35 g/mol
Exact Mass441.10
IUPAC Name2-(dimethylamino)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESCN(C)CCOC(=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1
InChIInChI=1S/C23H21Cl2N3O2/c1-27(2)9-10-30-23(29)20-12-18-17-5-3-4-6-21(17)28(22(18)13-26-20)14-15-11-16(24)7-8-19(15)25/h3-8,11-13H,9-10,14H2,1-2H3
InChIKeyGHZXOMMUDLOXKM-UHFFFAOYSA-N
XLogP5.26
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.35
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (CID 18412201) is 2-(dimethylamino)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is CN(C)CCOC(=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.
What is the InChIKey of 2-(dimethylamino)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is GHZXOMMUDLOXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O2/c1-27(2)9-10-30-23(29)20-12-18-17-5-3-4-6-21(17)28(22(18)13-26-20)14-15-11-16(24)7-8-19(15)25/h3-8,11-13H,9-10,14H2,1-2H3.
What are the key properties of 2-(dimethylamino)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
2-(dimethylamino)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 442.35 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 18412201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).