1-phenyl-3-[4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]indole-5-carboxylic acid

C29H27F3N2O2 — CID 25260100

IUPAC1-phenyl-3-[4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]indole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)c(CCCCN1CCc3cc(C(F)(F)F)ccc3C1)cn2-c1ccccc1
InChIInChI=1S/C29H27F3N2O2/c30-29(31,32)24-11-9-22-18-33(15-13-20(22)16-24)14-5-4-6-23-19-34(25-7-2-1-3-8-25)27-12-10-21(28(35)36)17-26(23)27/h1-3,7-12,16-17,19H,4-6,13-15,18H2,(H,35,36)
InChIKeyQDHVFJRNANRQAJ-UHFFFAOYSA-N
MW492.54 g/mol
LogP6.73
Rot. Bonds7

About 1-phenyl-3-[4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]indole-5-carboxylic acid

1-phenyl-3-[4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]indole-5-carboxylic acid (PubChem CID 25260100) has the molecular formula C29H27F3N2O2 and a molecular weight of 492.54 g/mol. Its IUPAC name is 1-phenyl-3-[4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-phenyl-3-[4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]indole-5-carboxylic acid
PubChem CID25260100
Molecular FormulaC29H27F3N2O2
Molecular Weight492.54 g/mol
Exact Mass492.20
IUPAC Name1-phenyl-3-[4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]indole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)c(CCCCN1CCc3cc(C(F)(F)F)ccc3C1)cn2-c1ccccc1
InChIInChI=1S/C29H27F3N2O2/c30-29(31,32)24-11-9-22-18-33(15-13-20(22)16-24)14-5-4-6-23-19-34(25-7-2-1-3-8-25)27-12-10-21(28(35)36)17-26(23)27/h1-3,7-12,16-17,19H,4-6,13-15,18H2,(H,35,36)
InChIKeyQDHVFJRNANRQAJ-UHFFFAOYSA-N
XLogP6.73
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]indole-5-carboxylic acid?
The IUPAC name of 1-phenyl-3-[4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]indole-5-carboxylic acid (CID 25260100) is 1-phenyl-3-[4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-phenyl-3-[4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]indole-5-carboxylic acid?
The canonical SMILES for 1-phenyl-3-[4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]indole-5-carboxylic acid is O=C(O)c1ccc2c(c1)c(CCCCN1CCc3cc(C(F)(F)F)ccc3C1)cn2-c1ccccc1.
What is the InChIKey of 1-phenyl-3-[4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]indole-5-carboxylic acid?
The InChIKey is QDHVFJRNANRQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O2/c30-29(31,32)24-11-9-22-18-33(15-13-20(22)16-24)14-5-4-6-23-19-34(25-7-2-1-3-8-25)27-12-10-21(28(35)36)17-26(23)27/h1-3,7-12,16-17,19H,4-6,13-15,18H2,(H,35,36).
What are the key properties of 1-phenyl-3-[4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]indole-5-carboxylic acid?
1-phenyl-3-[4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]indole-5-carboxylic acid has a molecular weight of 492.54 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]indole-5-carboxylic acid is sourced from PubChem (CID 25260100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).