5-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile

C26H26N6O3 — CID 10389982

IUPAC5-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile
SMILESCN1CCN(CCCn2c3ccccc3c3c2cc(C#N)c(=O)n3-c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C26H26N6O3/c1-28-13-15-29(16-14-28)11-4-12-30-23-6-3-2-5-22(23)25-24(30)17-19(18-27)26(33)31(25)20-7-9-21(10-8-20)32(34)35/h2-3,5-10,17H,4,11-16H2,1H3
InChIKeyWXUYVSWCFJKTBQ-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.36
Rot. Bonds6

About 5-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile

5-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile (PubChem CID 10389982) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 5-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile.

Molecular Properties

Compound Name5-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile
PubChem CID10389982
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name5-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile
SMILESCN1CCN(CCCn2c3ccccc3c3c2cc(C#N)c(=O)n3-c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C26H26N6O3/c1-28-13-15-29(16-14-28)11-4-12-30-23-6-3-2-5-22(23)25-24(30)17-19(18-27)26(33)31(25)20-7-9-21(10-8-20)32(34)35/h2-3,5-10,17H,4,11-16H2,1H3
InChIKeyWXUYVSWCFJKTBQ-UHFFFAOYSA-N
XLogP3.36
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile
CID 10066953
5-methyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile
CID 755493
5-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile
CID 58988032
3,6-dinitro-9-(3-pyrrolidin-1-ylpropyl)carbazole
CID 45381225
ethane;1-(4-nitrophenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carbonitrile
CID 143136086
sodium;1-bromo-2-chloroethane;5-(2-chloroethyl)-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile;hydride;3-methylpiperidine;5-[2-(3-methylpiperidin-1-yl)ethyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile;1-(4-nitrophenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carbonitrile;hydroiodide
CID 160502326
trimethyl-[3-(3-nitrocarbazol-9-yl)propyl]silane
CID 174964795
1-(6-ethylsulfinyl-3-pyridinyl)-5-methyl-2-oxopyrido[3,2-b]indole-3-carbonitrile
CID 143136079
3-nitro-9-(4-nitrophenyl)carbazole
CID 23847398
N,N-dimethyl-3-(3-nitrocarbazol-9-yl)propan-1-amine
CID 15621619
3-(5-tert-butyl-[1,2]oxazolo[4,5-b]pyridin-3-yl)-5-methyl-1-(4-nitrophenyl)pyrido[3,2-b]indol-2-one
CID 10074426
11-(3-nitrocarbazol-9-yl)undecanoic acid
CID 51056130

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile?
The IUPAC name of 5-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile (CID 10389982) is 5-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile.
What is the SMILES notation for 5-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile?
The canonical SMILES for 5-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile is CN1CCN(CCCn2c3ccccc3c3c2cc(C#N)c(=O)n3-c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 5-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile?
The InChIKey is WXUYVSWCFJKTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-28-13-15-29(16-14-28)11-4-12-30-23-6-3-2-5-22(23)25-24(30)17-19(18-27)26(33)31(25)20-7-9-21(10-8-20)32(34)35/h2-3,5-10,17H,4,11-16H2,1H3.
What are the key properties of 5-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile?
5-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile has a molecular weight of 470.53 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile is sourced from PubChem (CID 10389982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).