benzyl 1-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C22H21F3N2O2 — CID 44527461

IUPACbenzyl 1-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2c([nH]c3ccccc23)C1CCC(F)(F)F
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)12-10-19-20-17(16-8-4-5-9-18(16)26-20)11-13-27(19)21(28)29-14-15-6-2-1-3-7-15/h1-9,19,26H,10-14H2
InChIKeyWWIGVVFFAQYPKP-UHFFFAOYSA-N
MW402.42 g/mol
LogP5.75
Rot. Bonds4

About benzyl 1-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

benzyl 1-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 44527461) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is benzyl 1-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID44527461
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Namebenzyl 1-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2c([nH]c3ccccc23)C1CCC(F)(F)F
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)12-10-19-20-17(16-8-4-5-9-18(16)26-20)11-13-27(19)21(28)29-14-15-6-2-1-3-7-15/h1-9,19,26H,10-14H2
InChIKeyWWIGVVFFAQYPKP-UHFFFAOYSA-N
XLogP5.75
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of benzyl 1-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 44527461) is benzyl 1-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for benzyl 1-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for benzyl 1-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is O=C(OCc1ccccc1)N1CCc2c([nH]c3ccccc23)C1CCC(F)(F)F.
What is the InChIKey of benzyl 1-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is WWIGVVFFAQYPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c23-22(24,25)12-10-19-20-17(16-8-4-5-9-18(16)26-20)11-13-27(19)21(28)29-14-15-6-2-1-3-7-15/h1-9,19,26H,10-14H2.
What are the key properties of benzyl 1-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
benzyl 1-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 402.42 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 44527461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).