2,3-dihydroindol-1-yl-(5-nitro-2-piperidin-1-ylphenyl)methanone

C20H21N3O3 — CID 4876796

IUPAC2,3-dihydroindol-1-yl-(5-nitro-2-piperidin-1-ylphenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCCCC1)N1CCc2ccccc21
InChIInChI=1S/C20H21N3O3/c24-20(22-13-10-15-6-2-3-7-18(15)22)17-14-16(23(25)26)8-9-19(17)21-11-4-1-5-12-21/h2-3,6-9,14H,1,4-5,10-13H2
InChIKeySTTBDSZTRDAOTP-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.79
Rot. Bonds3

About 2,3-dihydroindol-1-yl-(5-nitro-2-piperidin-1-ylphenyl)methanone

2,3-dihydroindol-1-yl-(5-nitro-2-piperidin-1-ylphenyl)methanone (PubChem CID 4876796) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2,3-dihydroindol-1-yl-(5-nitro-2-piperidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name2,3-dihydroindol-1-yl-(5-nitro-2-piperidin-1-ylphenyl)methanone
PubChem CID4876796
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name2,3-dihydroindol-1-yl-(5-nitro-2-piperidin-1-ylphenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCCCC1)N1CCc2ccccc21
InChIInChI=1S/C20H21N3O3/c24-20(22-13-10-15-6-2-3-7-18(15)22)17-14-16(23(25)26)8-9-19(17)21-11-4-1-5-12-21/h2-3,6-9,14H,1,4-5,10-13H2
InChIKeySTTBDSZTRDAOTP-UHFFFAOYSA-N
XLogP3.79
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
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'}

Analyze 2,3-dihydroindol-1-yl-(5-nitro-2-piperidin-1-ylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dihydro-2H-quinolin-1-yl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitrophenyl]methanone
CID 2990925
2,3-dihydroindol-1-yl-(2-pyrrolidin-1-ylphenyl)methanone
CID 168513032
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405655
[4-(2-fluorophenyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 55342790
2-(5-nitro-2,3-dihydroindole-1-carbonyl)benzoate
CID 7155300
(6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 16582546
(2-fluorophenyl)-(5-nitro-2,3-dihydroindol-1-yl)methanone
CID 17421569
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 9106937
(5-nitro-2,3-dihydroindol-1-yl)-phenylmethanone
CID 4680241
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2346726
(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 51143218
N'-benzoyl-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9279009

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroindol-1-yl-(5-nitro-2-piperidin-1-ylphenyl)methanone?
The IUPAC name of 2,3-dihydroindol-1-yl-(5-nitro-2-piperidin-1-ylphenyl)methanone (CID 4876796) is 2,3-dihydroindol-1-yl-(5-nitro-2-piperidin-1-ylphenyl)methanone.
What is the SMILES notation for 2,3-dihydroindol-1-yl-(5-nitro-2-piperidin-1-ylphenyl)methanone?
The canonical SMILES for 2,3-dihydroindol-1-yl-(5-nitro-2-piperidin-1-ylphenyl)methanone is O=C(c1cc([N+](=O)[O-])ccc1N1CCCCC1)N1CCc2ccccc21.
What is the InChIKey of 2,3-dihydroindol-1-yl-(5-nitro-2-piperidin-1-ylphenyl)methanone?
The InChIKey is STTBDSZTRDAOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c24-20(22-13-10-15-6-2-3-7-18(15)22)17-14-16(23(25)26)8-9-19(17)21-11-4-1-5-12-21/h2-3,6-9,14H,1,4-5,10-13H2.
What are the key properties of 2,3-dihydroindol-1-yl-(5-nitro-2-piperidin-1-ylphenyl)methanone?
2,3-dihydroindol-1-yl-(5-nitro-2-piperidin-1-ylphenyl)methanone has a molecular weight of 351.41 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroindol-1-yl-(5-nitro-2-piperidin-1-ylphenyl)methanone is sourced from PubChem (CID 4876796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).