(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one

C21H24N4O3 — CID 27206617

IUPAC(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCc2ccccc21)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H24N4O3/c1-16(21(26)24-11-10-17-6-2-3-7-18(17)24)22-12-14-23(15-13-22)19-8-4-5-9-20(19)25(27)28/h2-9,16H,10-15H2,1H3/t16-/m0/s1
InChIKeyMBEZTIHKYUCWIA-INIZCTEOSA-N
MW380.45 g/mol
LogP2.69
Rot. Bonds4

About (2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one

(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one (PubChem CID 27206617) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
PubChem CID27206617
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCc2ccccc21)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H24N4O3/c1-16(21(26)24-11-10-17-6-2-3-7-18(17)24)22-12-14-23(15-13-22)19-8-4-5-9-20(19)25(27)28/h2-9,16H,10-15H2,1H3/t16-/m0/s1
InChIKeyMBEZTIHKYUCWIA-INIZCTEOSA-N
XLogP2.69
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 8725314
1-(2,3-dihydroindol-1-yl)-2-(4-phenylpiperazin-1-yl)propan-1-one
CID 4818334
(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid
CID 94397062
1-(2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylpropan-1-one
CID 42911822
2-(azepan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 134062617
(2S)-2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 26383352
(2S)-1-(2,3-dihydroindol-1-yl)-2-(4-ethylpiperazin-1-yl)propan-1-one
CID 1439229
(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 2442399
2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 24506735
1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119906465
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 51168048
[2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 46563046

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one (CID 27206617) is (2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one is C[C@@H](C(=O)N1CCc2ccccc21)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is MBEZTIHKYUCWIA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-16(21(26)24-11-10-17-6-2-3-7-18(17)24)22-12-14-23(15-13-22)19-8-4-5-9-20(19)25(27)28/h2-9,16H,10-15H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one?
(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 380.45 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 27206617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).