[2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone

C26H30N4O4 — CID 46563046

IUPAC[2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CCCCC1C(=O)N1CCc2ccccc21)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C26H30N4O4/c31-25(28-17-15-27(16-18-28)23-11-5-6-12-24(23)30(33)34)20-8-2-3-9-21(20)26(32)29-14-13-19-7-1-4-10-22(19)29/h1,4-7,10-12,20-21H,2-3,8-9,13-18H2
InChIKeyQUWIQZGQUYCCKU-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.64
Rot. Bonds4

About [2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone

[2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 46563046) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is [2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID46563046
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name[2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CCCCC1C(=O)N1CCc2ccccc21)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C26H30N4O4/c31-25(28-17-15-27(16-18-28)23-11-5-6-12-24(23)30(33)34)20-8-2-3-9-21(20)26(32)29-14-13-19-7-1-4-10-22(19)29/h1,4-7,10-12,20-21H,2-3,8-9,13-18H2
InChIKeyQUWIQZGQUYCCKU-UHFFFAOYSA-N
XLogP3.64
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.64
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

[(1S,2R)-2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 30778029
(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 27206617
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338
azetidin-1-yl-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 78803930
[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone
CID 95296662
[2-(4-fluorophenyl)cyclopropyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 51291999
2-(2,3-dihydroindole-1-carbonyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclohexane-1-carboxamide
CID 55981073
cis-(1S,2R)-2-(2,3-dihydroindole-1-carbonyl)-N-(3,5-dimethoxyphenyl)cyclohexane-1-carboxamide
CID 30880312
trans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxylic acid
CID 7101559
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-(2,3-dihydroindol-1-yl)methanone
CID 124554087
2-(2,3-dihydroindole-1-carbonyl)-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 51166570
(2-methoxy-5-nitrophenyl)methyl 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
CID 42983235

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone (CID 46563046) is [2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone is O=C(C1CCCCC1C(=O)N1CCc2ccccc21)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of [2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is QUWIQZGQUYCCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c31-25(28-17-15-27(16-18-28)23-11-5-6-12-24(23)30(33)34)20-8-2-3-9-21(20)26(32)29-14-13-19-7-1-4-10-22(19)29/h1,4-7,10-12,20-21H,2-3,8-9,13-18H2.
What are the key properties of [2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
[2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 462.55 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46563046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).