1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-5-(3-propyl-6,7-dihydro-1H-indol-2-yl)pentan-2-yl]indole-6-carbonitrile

C32H32F3N3O — CID 71090652

IUPAC1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-5-(3-propyl-6,7-dihydro-1H-indol-2-yl)pentan-2-yl]indole-6-carbonitrile
SMILESCCCc1c(CCCC(O)(c2cn(Cc3ccccc3)c3cc(C#N)ccc23)C(F)(F)F)[nH]c2c1C=CCC2
InChIInChI=1S/C32H32F3N3O/c1-2-9-24-25-12-6-7-13-28(25)37-29(24)14-8-17-31(39,32(33,34)35)27-21-38(20-22-10-4-3-5-11-22)30-18-23(19-36)15-16-26(27)30/h3-6,10-12,15-16,18,21,37,39H,2,7-9,13-14,17,20H2,1H3
InChIKeyWENYZIIAUOSTIR-UHFFFAOYSA-N
MW531.62 g/mol
LogP7.57
Rot. Bonds9

About 1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-5-(3-propyl-6,7-dihydro-1H-indol-2-yl)pentan-2-yl]indole-6-carbonitrile

1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-5-(3-propyl-6,7-dihydro-1H-indol-2-yl)pentan-2-yl]indole-6-carbonitrile (PubChem CID 71090652) has the molecular formula C32H32F3N3O and a molecular weight of 531.62 g/mol. Its IUPAC name is 1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-5-(3-propyl-6,7-dihydro-1H-indol-2-yl)pentan-2-yl]indole-6-carbonitrile.

Molecular Properties

Compound Name1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-5-(3-propyl-6,7-dihydro-1H-indol-2-yl)pentan-2-yl]indole-6-carbonitrile
PubChem CID71090652
Molecular FormulaC32H32F3N3O
Molecular Weight531.62 g/mol
Exact Mass531.25
IUPAC Name1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-5-(3-propyl-6,7-dihydro-1H-indol-2-yl)pentan-2-yl]indole-6-carbonitrile
SMILESCCCc1c(CCCC(O)(c2cn(Cc3ccccc3)c3cc(C#N)ccc23)C(F)(F)F)[nH]c2c1C=CCC2
InChIInChI=1S/C32H32F3N3O/c1-2-9-24-25-12-6-7-13-28(25)37-29(24)14-8-17-31(39,32(33,34)35)27-21-38(20-22-10-4-3-5-11-22)30-18-23(19-36)15-16-26(27)30/h3-6,10-12,15-16,18,21,37,39H,2,7-9,13-14,17,20H2,1H3
InChIKeyWENYZIIAUOSTIR-UHFFFAOYSA-N
XLogP7.57
TPSA64.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-5-(3-propyl-6,7-dihydro-1H-indol-2-yl)pentan-2-yl]indole-6-carbonitrile?
The IUPAC name of 1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-5-(3-propyl-6,7-dihydro-1H-indol-2-yl)pentan-2-yl]indole-6-carbonitrile (CID 71090652) is 1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-5-(3-propyl-6,7-dihydro-1H-indol-2-yl)pentan-2-yl]indole-6-carbonitrile.
What is the SMILES notation for 1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-5-(3-propyl-6,7-dihydro-1H-indol-2-yl)pentan-2-yl]indole-6-carbonitrile?
The canonical SMILES for 1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-5-(3-propyl-6,7-dihydro-1H-indol-2-yl)pentan-2-yl]indole-6-carbonitrile is CCCc1c(CCCC(O)(c2cn(Cc3ccccc3)c3cc(C#N)ccc23)C(F)(F)F)[nH]c2c1C=CCC2.
What is the InChIKey of 1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-5-(3-propyl-6,7-dihydro-1H-indol-2-yl)pentan-2-yl]indole-6-carbonitrile?
The InChIKey is WENYZIIAUOSTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O/c1-2-9-24-25-12-6-7-13-28(25)37-29(24)14-8-17-31(39,32(33,34)35)27-21-38(20-22-10-4-3-5-11-22)30-18-23(19-36)15-16-26(27)30/h3-6,10-12,15-16,18,21,37,39H,2,7-9,13-14,17,20H2,1H3.
What are the key properties of 1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-5-(3-propyl-6,7-dihydro-1H-indol-2-yl)pentan-2-yl]indole-6-carbonitrile?
1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-5-(3-propyl-6,7-dihydro-1H-indol-2-yl)pentan-2-yl]indole-6-carbonitrile has a molecular weight of 531.62 g/mol, XLogP of 7.57, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1,1,1-trifluoro-2-hydroxy-5-(3-propyl-6,7-dihydro-1H-indol-2-yl)pentan-2-yl]indole-6-carbonitrile is sourced from PubChem (CID 71090652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).