1-bromopropane;ethane;3-fluoro-4-[4-[[1-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-3-yl]methyl]piperazin-1-yl]benzonitrile

C34H42BrFN6O — CID 155710193

IUPAC1-bromopropane;ethane;3-fluoro-4-[4-[[1-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-3-yl]methyl]piperazin-1-yl]benzonitrile
SMILESCC.CC.CCCBr.N#Cc1ccc(N2CCN(Cc3ccn(Cc4ccc5c6c(cccc46)C(=O)N5)n3)CC2)c(F)c1
InChIInChI=1S/C27H23FN6O.C3H7Br.2C2H6/c28-23-14-18(15-29)4-7-25(23)33-12-10-32(11-13-33)17-20-8-9-34(31-20)16-19-5-6-24-26-21(19)2-1-3-22(26)27(35)30-24;1-2-3-4;2*1-2/h1-9,14H,10-13,16-17H2,(H,30,35);2-3H2,1H3;2*1-2H3
InChIKeyJJFQAHFARRSJNT-UHFFFAOYSA-N
MW649.65 g/mol
LogP7.83
Rot. Bonds6

About 1-bromopropane;ethane;3-fluoro-4-[4-[[1-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-3-yl]methyl]piperazin-1-yl]benzonitrile

1-bromopropane;ethane;3-fluoro-4-[4-[[1-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-3-yl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 155710193) has the molecular formula C34H42BrFN6O and a molecular weight of 649.65 g/mol. Its IUPAC name is 1-bromopropane;ethane;3-fluoro-4-[4-[[1-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-3-yl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name1-bromopropane;ethane;3-fluoro-4-[4-[[1-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-3-yl]methyl]piperazin-1-yl]benzonitrile
PubChem CID155710193
Molecular FormulaC34H42BrFN6O
Molecular Weight649.65 g/mol
Exact Mass648.26
IUPAC Name1-bromopropane;ethane;3-fluoro-4-[4-[[1-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-3-yl]methyl]piperazin-1-yl]benzonitrile
SMILESCC.CC.CCCBr.N#Cc1ccc(N2CCN(Cc3ccn(Cc4ccc5c6c(cccc46)C(=O)N5)n3)CC2)c(F)c1
InChIInChI=1S/C27H23FN6O.C3H7Br.2C2H6/c28-23-14-18(15-29)4-7-25(23)33-12-10-32(11-13-33)17-20-8-9-34(31-20)16-19-5-6-24-26-21(19)2-1-3-22(26)27(35)30-24;1-2-3-4;2*1-2/h1-9,14H,10-13,16-17H2,(H,30,35);2-3H2,1H3;2*1-2H3
InChIKeyJJFQAHFARRSJNT-UHFFFAOYSA-N
XLogP7.83
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.65
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromopropane;ethane;3-fluoro-4-[4-[[1-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-3-yl]methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 1-bromopropane;ethane;3-fluoro-4-[4-[[1-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-3-yl]methyl]piperazin-1-yl]benzonitrile (CID 155710193) is 1-bromopropane;ethane;3-fluoro-4-[4-[[1-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-3-yl]methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 1-bromopropane;ethane;3-fluoro-4-[4-[[1-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-3-yl]methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 1-bromopropane;ethane;3-fluoro-4-[4-[[1-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-3-yl]methyl]piperazin-1-yl]benzonitrile is CC.CC.CCCBr.N#Cc1ccc(N2CCN(Cc3ccn(Cc4ccc5c6c(cccc46)C(=O)N5)n3)CC2)c(F)c1.
What is the InChIKey of 1-bromopropane;ethane;3-fluoro-4-[4-[[1-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-3-yl]methyl]piperazin-1-yl]benzonitrile?
The InChIKey is JJFQAHFARRSJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O.C3H7Br.2C2H6/c28-23-14-18(15-29)4-7-25(23)33-12-10-32(11-13-33)17-20-8-9-34(31-20)16-19-5-6-24-26-21(19)2-1-3-22(26)27(35)30-24;1-2-3-4;2*1-2/h1-9,14H,10-13,16-17H2,(H,30,35);2-3H2,1H3;2*1-2H3.
What are the key properties of 1-bromopropane;ethane;3-fluoro-4-[4-[[1-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-3-yl]methyl]piperazin-1-yl]benzonitrile?
1-bromopropane;ethane;3-fluoro-4-[4-[[1-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-3-yl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 649.65 g/mol, XLogP of 7.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopropane;ethane;3-fluoro-4-[4-[[1-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-3-yl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 155710193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).