1H-indol-2-yl-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone

C20H20N4O3 — CID 174696608

IUPAC1H-indol-2-yl-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C20H20N4O3/c1-14-12-16(24(26)27)6-7-19(14)22-8-10-23(11-9-22)20(25)18-13-15-4-2-3-5-17(15)21-18/h2-7,12-13,21H,8-11H2,1H3
InChIKeyGJJIEZVIRFPWME-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.35
Rot. Bonds3

About 1H-indol-2-yl-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone

1H-indol-2-yl-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 174696608) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 1H-indol-2-yl-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1H-indol-2-yl-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID174696608
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name1H-indol-2-yl-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C20H20N4O3/c1-14-12-16(24(26)27)6-7-19(14)22-8-10-23(11-9-22)20(25)18-13-15-4-2-3-5-17(15)21-18/h2-7,12-13,21H,8-11H2,1H3
InChIKeyGJJIEZVIRFPWME-UHFFFAOYSA-N
XLogP3.35
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.35
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-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2964854
4-acetyl-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]benzonitrile
CID 133457261
1H-indol-2-yl-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 134120748
(4,4-dimethylpiperidin-1-yl)-(1H-indol-2-yl)methanone
CID 55155671
4-(1H-indole-2-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
CID 34224299
1H-indol-2-yl(piperazin-1-yl)methanone;hydrochloride
CID 47003021
1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine
CID 70571438
1H-indol-2-yl-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 54975611
(6-nitro-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
CID 67693961
[4-(3-chlorophenyl)piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 9208332
N,N-diethyl-4-[4-(5-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 36709619
1H-indol-2-yl-[4-(3-pyrrolidin-1-ylquinoxalin-2-yl)piperazin-1-yl]methanone
CID 154835068

Frequently Asked Questions

What is the IUPAC name of 1H-indol-2-yl-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of 1H-indol-2-yl-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone (CID 174696608) is 1H-indol-2-yl-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1H-indol-2-yl-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for 1H-indol-2-yl-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone is Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1.
What is the InChIKey of 1H-indol-2-yl-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is GJJIEZVIRFPWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-14-12-16(24(26)27)6-7-19(14)22-8-10-23(11-9-22)20(25)18-13-15-4-2-3-5-17(15)21-18/h2-7,12-13,21H,8-11H2,1H3.
What are the key properties of 1H-indol-2-yl-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone?
1H-indol-2-yl-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 364.41 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-2-yl-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 174696608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).