[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone

C23H23ClN4O3 — CID 46581675

IUPAC[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone
SMILESO=C(c1cccc2c3c([nH]c12)CCCC3)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H23ClN4O3/c24-15-8-9-20(21(14-15)28(30)31)26-10-12-27(13-11-26)23(29)18-6-3-5-17-16-4-1-2-7-19(16)25-22(17)18/h3,5-6,8-9,14,25H,1-2,4,7,10-13H2
InChIKeyYVWWQAWRRIQXFG-UHFFFAOYSA-N
MW438.92 g/mol
LogP4.57
Rot. Bonds3

About [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone

[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone (PubChem CID 46581675) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone
PubChem CID46581675
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Name[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone
SMILESO=C(c1cccc2c3c([nH]c12)CCCC3)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H23ClN4O3/c24-15-8-9-20(21(14-15)28(30)31)26-10-12-27(13-11-26)23(29)18-6-3-5-17-16-4-1-2-7-19(16)25-22(17)18/h3,5-6,8-9,14,25H,1-2,4,7,10-13H2
InChIKeyYVWWQAWRRIQXFG-UHFFFAOYSA-N
XLogP4.57
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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

[4-(2-chlorophenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone
CID 37253115
(2-chloro-5-iodophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2896488
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 27808563
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
(3-chloro-1-benzothiophen-2-yl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2893062
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-3-nitrophenyl)methanone
CID 162672041
(4-chloro-2-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1345074
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
(2-bromo-4-fluorophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808762
3H-benzimidazol-5-yl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808577
4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrobenzamide
CID 25337134
[4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36726079

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone?
The IUPAC name of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone (CID 46581675) is [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone.
What is the SMILES notation for [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone?
The canonical SMILES for [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone is O=C(c1cccc2c3c([nH]c12)CCCC3)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone?
The InChIKey is YVWWQAWRRIQXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c24-15-8-9-20(21(14-15)28(30)31)26-10-12-27(13-11-26)23(29)18-6-3-5-17-16-4-1-2-7-19(16)25-22(17)18/h3,5-6,8-9,14,25H,1-2,4,7,10-13H2.
What are the key properties of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone?
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone has a molecular weight of 438.92 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone is sourced from PubChem (CID 46581675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).