1,3-benzodioxole-5-carbaldehyde;ethyl (2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-methyl-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methanol;hydrochloride

C69H74Cl2N6O15 — CID 158294516

About 1,3-benzodioxole-5-carbaldehyde;ethyl (2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-methyl-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methanol;hydrochloride

1,3-benzodioxole-5-carbaldehyde;ethyl (2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-methyl-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methanol;hydrochloride (PubChem CID 158294516) has the molecular formula C69H74Cl2N6O15 and a molecular weight of 1298.28 g/mol. Its IUPAC name is 1,3-benzodioxole-5-carbaldehyde;ethyl (2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-methyl-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methanol;hydrochloride.

Molecular Properties

• Compound Name: 1,3-benzodioxole-5-carbaldehyde;ethyl (2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-methyl-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methanol;hydrochloride
• PubChem CID: 158294516
• Molecular Formula: C69H74Cl2N6O15
• Molecular Weight: 1298.28 g/mol
• Exact Mass: 1296.46
• IUPAC Name: 1,3-benzodioxole-5-carbaldehyde;ethyl (2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-methyl-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methanol;hydrochloride
• SMILES: CCOC(=O)[C@@]1(C)Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)OCO3)N1.CCOC(=O)[C@@]1(C)Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)OCO3)N1C(=O)CCl.CCOC(=O)[C@](C)(N)Cc1c[nH]c2ccccc12.CO.Cl.O=Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H23ClN2O5.C22H22N2O4.C14H18N2O2.C8H6O3.CH4O.ClH/c1-3-30-23(29)24(2)11-16-15-6-4-5-7-17(15)26-21(16)22(27(24)20(28)12-25)14-8-9-18-19(10-14)32-13-31-18;1-3-26-21(25)22(2)11-15-14-6-4-5-7-16(14)23-20(15)19(24-22)13-8-9-17-18(10-13)28-12-27-17;1-3-18-13(17)14(2,15)8-10-9-16-12-7-5-4-6-11(10)12;9-4-6-1-2-7-8(3-6)11-5-10-7;1-2;/h4-10,22,26H,3,11-13H2,1-2H3;4-10,19,23-24H,3,11-12H2,1-2H3;4-7,9,16H,3,8,15H2,1-2H3;1-4H,5H2;2H,1H3;1H/t22-,24+;19-,22+;14-;;;/m001.../s1
• InChIKey: GCHYYZYWBHQAIV-VNJMCRILSA-N
• XLogP: 10.63
• TPSA: 277.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1298.28
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole-5-carbaldehyde;ethyl (2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-methyl-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methanol;hydrochloride?

The IUPAC name of 1,3-benzodioxole-5-carbaldehyde;ethyl (2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-methyl-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methanol;hydrochloride (CID 158294516) is 1,3-benzodioxole-5-carbaldehyde;ethyl (2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-methyl-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methanol;hydrochloride.

What is the SMILES notation for 1,3-benzodioxole-5-carbaldehyde;ethyl (2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-methyl-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methanol;hydrochloride?

The canonical SMILES for 1,3-benzodioxole-5-carbaldehyde;ethyl (2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-methyl-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methanol;hydrochloride is CCOC(=O)[C@@]1(C)Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)OCO3)N1.CCOC(=O)[C@@]1(C)Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)OCO3)N1C(=O)CCl.CCOC(=O)[C@](C)(N)Cc1c[nH]c2ccccc12.CO.Cl.O=Cc1ccc2c(c1)OCO2.

What is the InChIKey of 1,3-benzodioxole-5-carbaldehyde;ethyl (2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-methyl-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methanol;hydrochloride?

The InChIKey is GCHYYZYWBHQAIV-VNJMCRILSA-N. The full InChI is InChI=1S/C24H23ClN2O5.C22H22N2O4.C14H18N2O2.C8H6O3.CH4O.ClH/c1-3-30-23(29)24(2)11-16-15-6-4-5-7-17(15)26-21(16)22(27(24)20(28)12-25)14-8-9-18-19(10-14)32-13-31-18;1-3-26-21(25)22(2)11-15-14-6-4-5-7-16(14)23-20(15)19(24-22)13-8-9-17-18(10-13)28-12-27-17;1-3-18-13(17)14(2,15)8-10-9-16-12-7-5-4-6-11(10)12;9-4-6-1-2-7-8(3-6)11-5-10-7;1-2;/h4-10,22,26H,3,11-13H2,1-2H3;4-10,19,23-24H,3,11-12H2,1-2H3;4-7,9,16H,3,8,15H2,1-2H3;1-4H,5H2;2H,1H3;1H/t22-,24+;19-,22+;14-;;;/m001.../s1.

What are the key properties of 1,3-benzodioxole-5-carbaldehyde;ethyl (2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-methyl-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methanol;hydrochloride?

1,3-benzodioxole-5-carbaldehyde;ethyl (2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-methyl-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methanol;hydrochloride has a molecular weight of 1298.28 g/mol, XLogP of 10.63, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxole-5-carbaldehyde;ethyl (2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-methyl-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate;ethyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methanol;hydrochloride is sourced from PubChem (CID 158294516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).