2-[3-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile

C32H31FN6O — CID 10152770

IUPAC2-[3-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile
SMILESCn1cnc(-c2ccc3c(c2)c(C2CCN(CCCOc4ccccc4C#N)CC2)cn3-c2ccc(F)cc2)n1
InChIInChI=1S/C32H31FN6O/c1-37-22-35-32(36-37)24-7-12-30-28(19-24)29(21-39(30)27-10-8-26(33)9-11-27)23-13-16-38(17-14-23)15-4-18-40-31-6-3-2-5-25(31)20-34/h2-3,5-12,19,21-23H,4,13-18H2,1H3
InChIKeyMXHIBUNGJJDWHZ-UHFFFAOYSA-N
MW534.64 g/mol
LogP6.09
Rot. Bonds8

About 2-[3-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile

2-[3-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile (PubChem CID 10152770) has the molecular formula C32H31FN6O and a molecular weight of 534.64 g/mol. Its IUPAC name is 2-[3-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile
PubChem CID10152770
Molecular FormulaC32H31FN6O
Molecular Weight534.64 g/mol
Exact Mass534.25
IUPAC Name2-[3-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile
SMILESCn1cnc(-c2ccc3c(c2)c(C2CCN(CCCOc4ccccc4C#N)CC2)cn3-c2ccc(F)cc2)n1
InChIInChI=1S/C32H31FN6O/c1-37-22-35-32(36-37)24-7-12-30-28(19-24)29(21-39(30)27-10-8-26(33)9-11-27)23-13-16-38(17-14-23)15-4-18-40-31-6-3-2-5-25(31)20-34/h2-3,5-12,19,21-23H,4,13-18H2,1H3
InChIKeyMXHIBUNGJJDWHZ-UHFFFAOYSA-N
XLogP6.09
TPSA71.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[3-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 2-[3-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile (CID 10152770) is 2-[3-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 2-[3-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 2-[3-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile is Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCCOc4ccccc4C#N)CC2)cn3-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[3-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile?
The InChIKey is MXHIBUNGJJDWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O/c1-37-22-35-32(36-37)24-7-12-30-28(19-24)29(21-39(30)27-10-8-26(33)9-11-27)23-13-16-38(17-14-23)15-4-18-40-31-6-3-2-5-25(31)20-34/h2-3,5-12,19,21-23H,4,13-18H2,1H3.
What are the key properties of 2-[3-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile?
2-[3-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile has a molecular weight of 534.64 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 10152770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).