1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]indole-6-carbonitrile

C30H25F3N4O — CID 69192026

IUPAC1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]indole-6-carbonitrile
SMILESN#Cc1ccc2c(C(O)(CN3CCc4c([nH]c5ccccc45)C3)C(F)(F)F)cn(Cc3ccccc3)c2c1
InChIInChI=1S/C30H25F3N4O/c31-30(32,33)29(38,19-36-13-12-23-22-8-4-5-9-26(22)35-27(23)18-36)25-17-37(16-20-6-2-1-3-7-20)28-14-21(15-34)10-11-24(25)28/h1-11,14,17,35,38H,12-13,16,18-19H2
InChIKeyRJJGPSKMULSQAF-UHFFFAOYSA-N
MW514.55 g/mol
LogP5.85
Rot. Bonds5

About 1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]indole-6-carbonitrile

1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]indole-6-carbonitrile (PubChem CID 69192026) has the molecular formula C30H25F3N4O and a molecular weight of 514.55 g/mol. Its IUPAC name is 1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]indole-6-carbonitrile.

Molecular Properties

Compound Name1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]indole-6-carbonitrile
PubChem CID69192026
Molecular FormulaC30H25F3N4O
Molecular Weight514.55 g/mol
Exact Mass514.20
IUPAC Name1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]indole-6-carbonitrile
SMILESN#Cc1ccc2c(C(O)(CN3CCc4c([nH]c5ccccc45)C3)C(F)(F)F)cn(Cc3ccccc3)c2c1
InChIInChI=1S/C30H25F3N4O/c31-30(32,33)29(38,19-36-13-12-23-22-8-4-5-9-26(22)35-27(23)18-36)25-17-37(16-20-6-2-1-3-7-20)28-14-21(15-34)10-11-24(25)28/h1-11,14,17,35,38H,12-13,16,18-19H2
InChIKeyRJJGPSKMULSQAF-UHFFFAOYSA-N
XLogP5.85
TPSA67.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]indole-6-carbonitrile?
The IUPAC name of 1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]indole-6-carbonitrile (CID 69192026) is 1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]indole-6-carbonitrile.
What is the SMILES notation for 1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]indole-6-carbonitrile?
The canonical SMILES for 1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]indole-6-carbonitrile is N#Cc1ccc2c(C(O)(CN3CCc4c([nH]c5ccccc45)C3)C(F)(F)F)cn(Cc3ccccc3)c2c1.
What is the InChIKey of 1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]indole-6-carbonitrile?
The InChIKey is RJJGPSKMULSQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4O/c31-30(32,33)29(38,19-36-13-12-23-22-8-4-5-9-26(22)35-27(23)18-36)25-17-37(16-20-6-2-1-3-7-20)28-14-21(15-34)10-11-24(25)28/h1-11,14,17,35,38H,12-13,16,18-19H2.
What are the key properties of 1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]indole-6-carbonitrile?
1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]indole-6-carbonitrile has a molecular weight of 514.55 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]indole-6-carbonitrile is sourced from PubChem (CID 69192026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).