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

C20H22N4O3 — CID 46256406

IUPAC1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc2c(c1)CCN2
InChIInChI=1S/C20H22N4O3/c25-20(16-1-6-19-15(13-16)7-8-21-19)14-22-9-11-23(12-10-22)17-2-4-18(5-3-17)24(26)27/h1-6,13,21H,7-12,14H2
InChIKeyYEBBTYSAEBBHFJ-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.57
Rot. Bonds5

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

1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 46256406) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID46256406
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc2c(c1)CCN2
InChIInChI=1S/C20H22N4O3/c25-20(16-1-6-19-15(13-16)7-8-21-19)14-22-9-11-23(12-10-22)17-2-4-18(5-3-17)24(26)27/h1-6,13,21H,7-12,14H2
InChIKeyYEBBTYSAEBBHFJ-UHFFFAOYSA-N
XLogP2.57
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
1-(2,3-dihydro-1H-indol-5-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 82102443
2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198584
1-(2,3-dihydro-1H-indol-5-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 82102438
N-ethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 36727936
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 27173385
2-chloro-1-(2,3-dihydro-1H-indol-5-yl)ethanone;hydrochloride
CID 56766314
N-cyclopropyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198597
N-(3,4-difluorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 8590859
1-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-5-one
CID 63004144
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 87019545
1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 11373271

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (CID 46256406) is 1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc2c(c1)CCN2.
What is the InChIKey of 1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is YEBBTYSAEBBHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c25-20(16-1-6-19-15(13-16)7-8-21-19)14-22-9-11-23(12-10-22)17-2-4-18(5-3-17)24(26)27/h1-6,13,21H,7-12,14H2.
What are the key properties of 1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 366.42 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46256406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).