1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone

C23H27N3O3 — CID 101346832

IUPAC1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone
SMILESCC1Cc2ccccc2N1C(=O)CN1CCC(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H27N3O3/c1-17-14-20-4-2-3-5-22(20)25(17)23(27)16-24-12-10-19(11-13-24)15-18-6-8-21(9-7-18)26(28)29/h2-9,17,19H,10-16H2,1H3
InChIKeyUVSCBXSIJASGHU-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.83
Rot. Bonds5

About 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone

1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone (PubChem CID 101346832) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone
PubChem CID101346832
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone
SMILESCC1Cc2ccccc2N1C(=O)CN1CCC(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H27N3O3/c1-17-14-20-4-2-3-5-22(20)25(17)23(27)16-24-12-10-19(11-13-24)15-18-6-8-21(9-7-18)26(28)29/h2-9,17,19H,10-16H2,1H3
InChIKeyUVSCBXSIJASGHU-UHFFFAOYSA-N
XLogP3.83
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone 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

2-[4-[(3-fluoro-4-methylphenyl)methyl]piperidin-1-yl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 101346834
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-methylpiperidin-1-yl)ethanone
CID 5296275
2-(3-aminopyrrolidin-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 62068343
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-diazepan-1-yl]ethanone
CID 3438367
1-(2-methyl-2,3-dihydroindol-1-yl)-4-(4-nitroanilino)butan-1-one
CID 24669459
2-methyl-N-(4-nitrophenyl)-2,3-dihydroindole-1-carboxamide
CID 2944621
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 51632378
2-(4-chlorophenyl)-1-[4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 112829151
2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 8690886
1,2-bis(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 73142226
3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one
CID 3892710
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[4-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
CID 41325271

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone (CID 101346832) is 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone is CC1Cc2ccccc2N1C(=O)CN1CCC(Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone?
The InChIKey is UVSCBXSIJASGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-17-14-20-4-2-3-5-22(20)25(17)23(27)16-24-12-10-19(11-13-24)15-18-6-8-21(9-7-18)26(28)29/h2-9,17,19H,10-16H2,1H3.
What are the key properties of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone?
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone has a molecular weight of 393.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 101346832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).