4-[(1S,3R)-2-(2-chloroacetyl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;methyl (1S,3R)-1-[4-(tert-butylcarbamoyl)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;2-methylpropan-2-amine

C52H58Cl2N6O9 — CID 157495066

About 4-[(1S,3R)-2-(2-chloroacetyl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;methyl (1S,3R)-1-[4-(tert-butylcarbamoyl)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;2-methylpropan-2-amine

4-[(1S,3R)-2-(2-chloroacetyl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;methyl (1S,3R)-1-[4-(tert-butylcarbamoyl)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;2-methylpropan-2-amine (PubChem CID 157495066) has the molecular formula C52H58Cl2N6O9 and a molecular weight of 981.97 g/mol. Its IUPAC name is 4-[(1S,3R)-2-(2-chloroacetyl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;methyl (1S,3R)-1-[4-(tert-butylcarbamoyl)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;2-methylpropan-2-amine.

Molecular Properties

• Compound Name: 4-[(1S,3R)-2-(2-chloroacetyl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;methyl (1S,3R)-1-[4-(tert-butylcarbamoyl)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;2-methylpropan-2-amine
• PubChem CID: 157495066
• Molecular Formula: C52H58Cl2N6O9
• Molecular Weight: 981.97 g/mol
• Exact Mass: 980.36
• IUPAC Name: 4-[(1S,3R)-2-(2-chloroacetyl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;methyl (1S,3R)-1-[4-(tert-butylcarbamoyl)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;2-methylpropan-2-amine
• SMILES: CC(C)(C)N.COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)NC(C)(C)C)cc2)N1C(=O)CCl.COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)O)cc2)N1C(=O)CCl
• InChI: InChI=1S/C26H28ClN3O4.C22H19ClN2O5.C4H11N/c1-26(2,3)29-24(32)16-11-9-15(10-12-16)23-22-18(17-7-5-6-8-19(17)28-22)13-20(25(33)34-4)30(23)21(31)14-27;1-30-22(29)17-10-15-14-4-2-3-5-16(14)24-19(15)20(25(17)18(26)11-23)12-6-8-13(9-7-12)21(27)28;1-4(2,3)5/h5-12,20,23,28H,13-14H2,1-4H3,(H,29,32);2-9,17,20,24H,10-11H2,1H3,(H,27,28);5H2,1-3H3/t20-,23+;17-,20+;/m11./s1
• InChIKey: BXSQNHHGKMSACL-JTLLERIPSA-N
• XLogP: 7.81
• TPSA: 217.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.97
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3R)-2-(2-chloroacetyl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;methyl (1S,3R)-1-[4-(tert-butylcarbamoyl)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;2-methylpropan-2-amine?

The IUPAC name of 4-[(1S,3R)-2-(2-chloroacetyl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;methyl (1S,3R)-1-[4-(tert-butylcarbamoyl)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;2-methylpropan-2-amine (CID 157495066) is 4-[(1S,3R)-2-(2-chloroacetyl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;methyl (1S,3R)-1-[4-(tert-butylcarbamoyl)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;2-methylpropan-2-amine.

What is the SMILES notation for 4-[(1S,3R)-2-(2-chloroacetyl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;methyl (1S,3R)-1-[4-(tert-butylcarbamoyl)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;2-methylpropan-2-amine?

The canonical SMILES for 4-[(1S,3R)-2-(2-chloroacetyl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;methyl (1S,3R)-1-[4-(tert-butylcarbamoyl)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;2-methylpropan-2-amine is CC(C)(C)N.COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)NC(C)(C)C)cc2)N1C(=O)CCl.COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)O)cc2)N1C(=O)CCl.

What is the InChIKey of 4-[(1S,3R)-2-(2-chloroacetyl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;methyl (1S,3R)-1-[4-(tert-butylcarbamoyl)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;2-methylpropan-2-amine?

The InChIKey is BXSQNHHGKMSACL-JTLLERIPSA-N. The full InChI is InChI=1S/C26H28ClN3O4.C22H19ClN2O5.C4H11N/c1-26(2,3)29-24(32)16-11-9-15(10-12-16)23-22-18(17-7-5-6-8-19(17)28-22)13-20(25(33)34-4)30(23)21(31)14-27;1-30-22(29)17-10-15-14-4-2-3-5-16(14)24-19(15)20(25(17)18(26)11-23)12-6-8-13(9-7-12)21(27)28;1-4(2,3)5/h5-12,20,23,28H,13-14H2,1-4H3,(H,29,32);2-9,17,20,24H,10-11H2,1H3,(H,27,28);5H2,1-3H3/t20-,23+;17-,20+;/m11./s1.

What are the key properties of 4-[(1S,3R)-2-(2-chloroacetyl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;methyl (1S,3R)-1-[4-(tert-butylcarbamoyl)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;2-methylpropan-2-amine?

4-[(1S,3R)-2-(2-chloroacetyl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;methyl (1S,3R)-1-[4-(tert-butylcarbamoyl)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;2-methylpropan-2-amine has a molecular weight of 981.97 g/mol, XLogP of 7.81, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,3R)-2-(2-chloroacetyl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;methyl (1S,3R)-1-[4-(tert-butylcarbamoyl)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;2-methylpropan-2-amine is sourced from PubChem (CID 157495066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).