2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate

C27H23F6N3O3 — CID 18412214

IUPAC2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2cn1
InChIInChI=1S/C27H23F6N3O3/c28-26(29,30)18-6-5-17(21(13-18)27(31,32)33)16-36-23-4-2-1-3-19(23)20-14-22(34-15-24(20)36)25(37)39-12-9-35-7-10-38-11-8-35/h1-6,13-15H,7-12,16H2
InChIKeyMKKRXCIRJWXZCQ-UHFFFAOYSA-N
MW551.49 g/mol
LogP5.76
Rot. Bonds6

About 2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate

2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate (PubChem CID 18412214) has the molecular formula C27H23F6N3O3 and a molecular weight of 551.49 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate
PubChem CID18412214
Molecular FormulaC27H23F6N3O3
Molecular Weight551.49 g/mol
Exact Mass551.16
IUPAC Name2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2cn1
InChIInChI=1S/C27H23F6N3O3/c28-26(29,30)18-6-5-17(21(13-18)27(31,32)33)16-36-23-4-2-1-3-19(23)20-14-22(34-15-24(20)36)25(37)39-12-9-35-7-10-38-11-8-35/h1-6,13-15H,7-12,16H2
InChIKeyMKKRXCIRJWXZCQ-UHFFFAOYSA-N
XLogP5.76
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.49
LogP ≤ 55.76
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-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate (CID 18412214) is 2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate is O=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2cn1.
What is the InChIKey of 2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is MKKRXCIRJWXZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6N3O3/c28-26(29,30)18-6-5-17(21(13-18)27(31,32)33)16-36-23-4-2-1-3-19(23)20-14-22(34-15-24(20)36)25(37)39-12-9-35-7-10-38-11-8-35/h1-6,13-15H,7-12,16H2.
What are the key properties of 2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate?
2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 551.49 g/mol, XLogP of 5.76, 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-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 18412214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).