2-[(1R,2R,3S)-2-(4-methylbenzoyl)-3-(nitromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(4-methylphenyl)ethanone

C27H25NO4 — CID 122220498

IUPAC2-[(1R,2R,3S)-2-(4-methylbenzoyl)-3-(nitromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C[C@H]2c3ccccc3[C@@H](C[N+](=O)[O-])[C@@H]2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H25NO4/c1-17-7-11-19(12-8-17)25(29)15-23-21-5-3-4-6-22(21)24(16-28(31)32)26(23)27(30)20-13-9-18(2)10-14-20/h3-14,23-24,26H,15-16H2,1-2H3/t23-,24+,26+/m0/s1
InChIKeyVPCWYUXWTMGXGM-BFLUCZKCSA-N
MW427.50 g/mol
LogP5.53
Rot. Bonds7

About 2-[(1R,2R,3S)-2-(4-methylbenzoyl)-3-(nitromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(4-methylphenyl)ethanone

2-[(1R,2R,3S)-2-(4-methylbenzoyl)-3-(nitromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(4-methylphenyl)ethanone (PubChem CID 122220498) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[(1R,2R,3S)-2-(4-methylbenzoyl)-3-(nitromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[(1R,2R,3S)-2-(4-methylbenzoyl)-3-(nitromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(4-methylphenyl)ethanone
PubChem CID122220498
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name2-[(1R,2R,3S)-2-(4-methylbenzoyl)-3-(nitromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C[C@H]2c3ccccc3[C@@H](C[N+](=O)[O-])[C@@H]2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H25NO4/c1-17-7-11-19(12-8-17)25(29)15-23-21-5-3-4-6-22(21)24(16-28(31)32)26(23)27(30)20-13-9-18(2)10-14-20/h3-14,23-24,26H,15-16H2,1-2H3/t23-,24+,26+/m0/s1
InChIKeyVPCWYUXWTMGXGM-BFLUCZKCSA-N
XLogP5.53
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.53
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 2-[(1R,2R,3S)-2-(4-methylbenzoyl)-3-(nitromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(4-methylphenyl)ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3S)-2-(4-methylbenzoyl)-3-(nitromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[(1R,2R,3S)-2-(4-methylbenzoyl)-3-(nitromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(4-methylphenyl)ethanone (CID 122220498) is 2-[(1R,2R,3S)-2-(4-methylbenzoyl)-3-(nitromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[(1R,2R,3S)-2-(4-methylbenzoyl)-3-(nitromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[(1R,2R,3S)-2-(4-methylbenzoyl)-3-(nitromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)C[C@H]2c3ccccc3[C@@H](C[N+](=O)[O-])[C@@H]2C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[(1R,2R,3S)-2-(4-methylbenzoyl)-3-(nitromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(4-methylphenyl)ethanone?
The InChIKey is VPCWYUXWTMGXGM-BFLUCZKCSA-N. The full InChI is InChI=1S/C27H25NO4/c1-17-7-11-19(12-8-17)25(29)15-23-21-5-3-4-6-22(21)24(16-28(31)32)26(23)27(30)20-13-9-18(2)10-14-20/h3-14,23-24,26H,15-16H2,1-2H3/t23-,24+,26+/m0/s1.
What are the key properties of 2-[(1R,2R,3S)-2-(4-methylbenzoyl)-3-(nitromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(4-methylphenyl)ethanone?
2-[(1R,2R,3S)-2-(4-methylbenzoyl)-3-(nitromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(4-methylphenyl)ethanone has a molecular weight of 427.50 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3S)-2-(4-methylbenzoyl)-3-(nitromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 122220498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).