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

C31H35FN6O — CID 145196091

IUPACethane;3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESCC.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(F)cc5)cc4CN=O)CC3)c2c1
InChIInChI=1S/C29H29FN6O.C2H6/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;1-2/h4-9,15-16,18-19,32H,1-3,10-14,20H2;1-2H3
InChIKeyWIFUWWHUAJAOSP-UHFFFAOYSA-N
MW526.66 g/mol
LogP6.68
Rot. Bonds9

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

ethane;3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 145196091) has the molecular formula C31H35FN6O and a molecular weight of 526.66 g/mol. Its IUPAC name is ethane;3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Nameethane;3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
PubChem CID145196091
Molecular FormulaC31H35FN6O
Molecular Weight526.66 g/mol
Exact Mass526.29
IUPAC Nameethane;3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESCC.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(F)cc5)cc4CN=O)CC3)c2c1
InChIInChI=1S/C29H29FN6O.C2H6/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;1-2/h4-9,15-16,18-19,32H,1-3,10-14,20H2;1-2H3
InChIKeyWIFUWWHUAJAOSP-UHFFFAOYSA-N
XLogP6.68
TPSA88.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 56.68
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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Related Compounds

3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 135183167
3-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 90468782
3-[5-[4-[4-(3,5-difluoro-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]pentyl]-1H-indole-5-carbonitrile
CID 118190898
3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 10293352
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;hydrochloride
CID 11464426
3-[4-[4-(2,4-dihydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 57229461
3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936443
3-[3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]propyl]-5-fluoro-1H-indole
CID 90469554
2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carboxamide
CID 90646598
3-[4-[4-(2-chloro-6-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 172554455
3-[4-[4-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 118499187
3-[4-[4-(3-cyano-4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 11751791

Frequently Asked Questions

What is the IUPAC name of ethane;3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of ethane;3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 145196091) is ethane;3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for ethane;3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for ethane;3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is CC.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(F)cc5)cc4CN=O)CC3)c2c1.
What is the InChIKey of ethane;3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is WIFUWWHUAJAOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O.C2H6/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;1-2/h4-9,15-16,18-19,32H,1-3,10-14,20H2;1-2H3.
What are the key properties of ethane;3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
ethane;3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 526.66 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 145196091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).