2-(5-chloro-1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

C20H19ClN4O3 — CID 110620099

IUPAC2-(5-chloro-1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1c[nH]c2ccc(Cl)cc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H19ClN4O3/c21-15-1-6-19-18(12-15)14(13-22-19)11-20(26)24-9-7-23(8-10-24)16-2-4-17(5-3-16)25(27)28/h1-6,12-13,22H,7-11H2
InChIKeyYIYCRVQRCSJTCF-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.62
Rot. Bonds4

About 2-(5-chloro-1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

2-(5-chloro-1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 110620099) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is 2-(5-chloro-1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-chloro-1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID110620099
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name2-(5-chloro-1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1c[nH]c2ccc(Cl)cc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H19ClN4O3/c21-15-1-6-19-18(12-15)14(13-22-19)11-20(26)24-9-7-23(8-10-24)16-2-4-17(5-3-16)25(27)28/h1-6,12-13,22H,7-11H2
InChIKeyYIYCRVQRCSJTCF-UHFFFAOYSA-N
XLogP3.62
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2870850
2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 5042331
ethyl 4-[2-(5-chloro-1H-indol-3-yl)acetyl]piperazine-1-carboxylate
CID 110413453
1-(4-benzylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)ethanone
CID 110411979
N-[4-[4-[3-[3-(2-aminoethyl)-1H-indol-5-yl]propanoyl]piperazin-1-yl]phenyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 19691090
2-(2-bromo-4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2949592
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
2-(5-chloro-1H-indol-3-yl)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone
CID 110419820
3-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 4587411
2-(5-chloro-1H-indol-3-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 110413074
2-chloro-4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]benzonitrile
CID 133297628
2-(5-chloro-1H-indol-3-yl)acetate
CID 21122976

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(5-chloro-1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (CID 110620099) is 2-(5-chloro-1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(5-chloro-1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(5-chloro-1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is O=C(Cc1c[nH]c2ccc(Cl)cc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-(5-chloro-1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is YIYCRVQRCSJTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c21-15-1-6-19-18(12-15)14(13-22-19)11-20(26)24-9-7-23(8-10-24)16-2-4-17(5-3-16)25(27)28/h1-6,12-13,22H,7-11H2.
What are the key properties of 2-(5-chloro-1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
2-(5-chloro-1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 398.85 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 110620099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).