1-[2-(4-ethylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile

C22H21N5O3 — CID 91689639

IUPAC1-[2-(4-ethylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile
SMILESCCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)n2cc(C#N)c3ccccc32)CC1
InChIInChI=1S/C22H21N5O3/c1-2-24-9-11-25(12-10-24)20-8-7-17(27(29)30)13-19(20)22(28)26-15-16(14-23)18-5-3-4-6-21(18)26/h3-8,13,15H,2,9-12H2,1H3
InChIKeyXVGVUMSCMLCQLC-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.25
Rot. Bonds4

About 1-[2-(4-ethylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile

1-[2-(4-ethylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile (PubChem CID 91689639) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-ethylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile
PubChem CID91689639
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name1-[2-(4-ethylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile
SMILESCCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)n2cc(C#N)c3ccccc32)CC1
InChIInChI=1S/C22H21N5O3/c1-2-24-9-11-25(12-10-24)20-8-7-17(27(29)30)13-19(20)22(28)26-15-16(14-23)18-5-3-4-6-21(18)26/h3-8,13,15H,2,9-12H2,1H3
InChIKeyXVGVUMSCMLCQLC-UHFFFAOYSA-N
XLogP3.25
TPSA95.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-benzylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile
CID 91689640
1-(2-morpholin-4-yl-5-nitrobenzoyl)indole-3-carbonitrile
CID 91689634
methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 3137785
1-[5-(2-chloro-5-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile
CID 91689495
5-nitro-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile
CID 6066961
4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide
CID 78818906
2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile
CID 78916249
N-[2-[4-(2-cyano-4-nitrophenyl)piperazin-1-yl]ethyl]-2-fluorobenzamide
CID 133293555
5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
CID 18280249
2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 56772551
1-(4-methylbenzoyl)indole-3-carbonitrile
CID 14978069
2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide
CID 87020739

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile?
The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile (CID 91689639) is 1-[2-(4-ethylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile.
What is the SMILES notation for 1-[2-(4-ethylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile?
The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile is CCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)n2cc(C#N)c3ccccc32)CC1.
What is the InChIKey of 1-[2-(4-ethylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile?
The InChIKey is XVGVUMSCMLCQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-2-24-9-11-25(12-10-24)20-8-7-17(27(29)30)13-19(20)22(28)26-15-16(14-23)18-5-3-4-6-21(18)26/h3-8,13,15H,2,9-12H2,1H3.
What are the key properties of 1-[2-(4-ethylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile?
1-[2-(4-ethylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile has a molecular weight of 403.44 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile is sourced from PubChem (CID 91689639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).