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

C25H23Cl2N3O3 — CID 18412221

IUPAC2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1
InChIInChI=1S/C25H23Cl2N3O3/c26-18-5-6-21(27)17(13-18)16-30-23-4-2-1-3-19(23)20-14-22(28-15-24(20)30)25(31)33-12-9-29-7-10-32-11-8-29/h1-6,13-15H,7-12,16H2
InChIKeyNBJUYFQYVNMNCU-UHFFFAOYSA-N
MW484.38 g/mol
LogP5.03
Rot. Bonds6

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

2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (PubChem CID 18412221) has the molecular formula C25H23Cl2N3O3 and a molecular weight of 484.38 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
PubChem CID18412221
Molecular FormulaC25H23Cl2N3O3
Molecular Weight484.38 g/mol
Exact Mass483.11
IUPAC Name2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1
InChIInChI=1S/C25H23Cl2N3O3/c26-18-5-6-21(27)17(13-18)16-30-23-4-2-1-3-19(23)20-14-22(28-15-24(20)30)25(31)33-12-9-29-7-10-32-11-8-29/h1-6,13-15H,7-12,16H2
InChIKeyNBJUYFQYVNMNCU-UHFFFAOYSA-N
XLogP5.03
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.38
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (CID 18412221) is 2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is O=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.
What is the InChIKey of 2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is NBJUYFQYVNMNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O3/c26-18-5-6-21(27)17(13-18)16-30-23-4-2-1-3-19(23)20-14-22(28-15-24(20)30)25(31)33-12-9-29-7-10-32-11-8-29/h1-6,13-15H,7-12,16H2.
What are the key properties of 2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 484.38 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 18412221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).