3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

C29H29FN6O — CID 135183167

IUPAC3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(F)cc5)cc4CN=O)CC3)c2c1
InChIInChI=1S/C29H29FN6O/c30-26-7-5-22(6-8-26)24-16-25(20-34-37)29(33-19-24)36-13-11-35(12-14-36)10-2-1-3-23-18-32-28-9-4-21(17-31)15-27(23)28/h4-9,15-16,18-19,32H,1-3,10-14,20H2
InChIKeyBEOGYPMVGIERDD-UHFFFAOYSA-N
MW496.59 g/mol
LogP5.65
Rot. Bonds9

About 3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 135183167) has the molecular formula C29H29FN6O and a molecular weight of 496.59 g/mol. Its IUPAC name is 3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
PubChem CID135183167
Molecular FormulaC29H29FN6O
Molecular Weight496.59 g/mol
Exact Mass496.24
IUPAC Name3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(F)cc5)cc4CN=O)CC3)c2c1
InChIInChI=1S/C29H29FN6O/c30-26-7-5-22(6-8-26)24-16-25(20-34-37)29(33-19-24)36-13-11-35(12-14-36)10-2-1-3-23-18-32-28-9-4-21(17-31)15-27(23)28/h4-9,15-16,18-19,32H,1-3,10-14,20H2
InChIKeyBEOGYPMVGIERDD-UHFFFAOYSA-N
XLogP5.65
TPSA88.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 135183167) is 3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(F)cc5)cc4CN=O)CC3)c2c1.
What is the InChIKey of 3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is BEOGYPMVGIERDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O/c30-26-7-5-22(6-8-26)24-16-25(20-34-37)29(33-19-24)36-13-11-35(12-14-36)10-2-1-3-23-18-32-28-9-4-21(17-31)15-27(23)28/h4-9,15-16,18-19,32H,1-3,10-14,20H2.
What are the key properties of 3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 496.59 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 135183167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).