methyl (3R)-3-amino-2,3-dihydro-1H-indene-5-carboxylate;2-methylbenzoyl chloride;methyl (3R)-3-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride

C38H40Cl2N2O6 — CID 158989951

About methyl (3R)-3-amino-2,3-dihydro-1H-indene-5-carboxylate;2-methylbenzoyl chloride;methyl (3R)-3-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride

methyl (3R)-3-amino-2,3-dihydro-1H-indene-5-carboxylate;2-methylbenzoyl chloride;methyl (3R)-3-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride (PubChem CID 158989951) has the molecular formula C38H40Cl2N2O6 and a molecular weight of 691.65 g/mol. Its IUPAC name is methyl (3R)-3-amino-2,3-dihydro-1H-indene-5-carboxylate;2-methylbenzoyl chloride;methyl (3R)-3-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: methyl (3R)-3-amino-2,3-dihydro-1H-indene-5-carboxylate;2-methylbenzoyl chloride;methyl (3R)-3-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride
• PubChem CID: 158989951
• Molecular Formula: C38H40Cl2N2O6
• Molecular Weight: 691.65 g/mol
• Exact Mass: 690.23
• IUPAC Name: methyl (3R)-3-amino-2,3-dihydro-1H-indene-5-carboxylate;2-methylbenzoyl chloride;methyl (3R)-3-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride
• SMILES: COC(=O)c1ccc2c(c1)[C@H](N)CC2.COC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccccc1C)CC2.Cc1ccccc1C(=O)Cl.Cl
• InChI: InChI=1S/C19H19NO3.C11H13NO2.C8H7ClO.ClH/c1-12-5-3-4-6-15(12)18(21)20-17-10-9-13-7-8-14(11-16(13)17)19(22)23-2;1-14-11(13)8-3-2-7-4-5-10(12)9(7)6-8;1-6-4-2-3-5-7(6)8(9)10;/h3-8,11,17H,9-10H2,1-2H3,(H,20,21);2-3,6,10H,4-5,12H2,1H3;2-5H,1H3;1H/t17-;10-;;/m11../s1
• InChIKey: CQLGJBPAJQLQRC-MLFZBJMLSA-N
• XLogP: 7.41
• TPSA: 124.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.65
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-2,3-dihydro-1H-indene-5-carboxylate;2-methylbenzoyl chloride;methyl (3R)-3-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride?

The IUPAC name of methyl (3R)-3-amino-2,3-dihydro-1H-indene-5-carboxylate;2-methylbenzoyl chloride;methyl (3R)-3-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride (CID 158989951) is methyl (3R)-3-amino-2,3-dihydro-1H-indene-5-carboxylate;2-methylbenzoyl chloride;methyl (3R)-3-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride.

What is the SMILES notation for methyl (3R)-3-amino-2,3-dihydro-1H-indene-5-carboxylate;2-methylbenzoyl chloride;methyl (3R)-3-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride?

The canonical SMILES for methyl (3R)-3-amino-2,3-dihydro-1H-indene-5-carboxylate;2-methylbenzoyl chloride;methyl (3R)-3-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride is COC(=O)c1ccc2c(c1)[C@H](N)CC2.COC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccccc1C)CC2.Cc1ccccc1C(=O)Cl.Cl.

What is the InChIKey of methyl (3R)-3-amino-2,3-dihydro-1H-indene-5-carboxylate;2-methylbenzoyl chloride;methyl (3R)-3-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride?

The InChIKey is CQLGJBPAJQLQRC-MLFZBJMLSA-N. The full InChI is InChI=1S/C19H19NO3.C11H13NO2.C8H7ClO.ClH/c1-12-5-3-4-6-15(12)18(21)20-17-10-9-13-7-8-14(11-16(13)17)19(22)23-2;1-14-11(13)8-3-2-7-4-5-10(12)9(7)6-8;1-6-4-2-3-5-7(6)8(9)10;/h3-8,11,17H,9-10H2,1-2H3,(H,20,21);2-3,6,10H,4-5,12H2,1H3;2-5H,1H3;1H/t17-;10-;;/m11../s1.

What are the key properties of methyl (3R)-3-amino-2,3-dihydro-1H-indene-5-carboxylate;2-methylbenzoyl chloride;methyl (3R)-3-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride?

methyl (3R)-3-amino-2,3-dihydro-1H-indene-5-carboxylate;2-methylbenzoyl chloride;methyl (3R)-3-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride has a molecular weight of 691.65 g/mol, XLogP of 7.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-amino-2,3-dihydro-1H-indene-5-carboxylate;2-methylbenzoyl chloride;methyl (3R)-3-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride is sourced from PubChem (CID 158989951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).