3-(3-aminopropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-3-(5-methoxy-2-nitro-5-oxopentyl)-1H-indole-2-carboxylate;3-(3-hydroxypropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoic acid;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propyl methanesulfonate;methyl 3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoate

C110H133N15O28S — CID 159386076

About 3-(3-aminopropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-3-(5-methoxy-2-nitro-5-oxopentyl)-1H-indole-2-carboxylate;3-(3-hydroxypropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoic acid;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propyl methanesulfonate;methyl 3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoate

3-(3-aminopropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-3-(5-methoxy-2-nitro-5-oxopentyl)-1H-indole-2-carboxylate;3-(3-hydroxypropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoic acid;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propyl methanesulfonate;methyl 3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoate (PubChem CID 159386076) has the molecular formula C110H133N15O28S and a molecular weight of 2145.42 g/mol. Its IUPAC name is 3-(3-aminopropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-3-(5-methoxy-2-nitro-5-oxopentyl)-1H-indole-2-carboxylate;3-(3-hydroxypropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoic acid;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propyl methanesulfonate;methyl 3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoate.

Molecular Properties

• Compound Name: 3-(3-aminopropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-3-(5-methoxy-2-nitro-5-oxopentyl)-1H-indole-2-carboxylate;3-(3-hydroxypropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoic acid;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propyl methanesulfonate;methyl 3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoate
• PubChem CID: 159386076
• Molecular Formula: C110H133N15O28S
• Molecular Weight: 2145.42 g/mol
• Exact Mass: 2143.92
• IUPAC Name: 3-(3-aminopropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-3-(5-methoxy-2-nitro-5-oxopentyl)-1H-indole-2-carboxylate;3-(3-hydroxypropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoic acid;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propyl methanesulfonate;methyl 3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoate
• SMILES: CCOC(=O)c1[nH]c2ccc(OC)cc2c1CC(CCC(=O)OC)[N+](=O)[O-].CCOC(=O)c1[nH]c2ccc(OC)cc2c1CN(C)C.COC(=O)CCC1Cc2c([nH]c3ccc(OC)cc23)C(=O)N1.COc1ccc2[nH]c3c(c2c1)CC(CCC(=O)O)NC3=O.COc1ccc2[nH]c3c(c2c1)CC(CCCN)NC3=O.COc1ccc2[nH]c3c(c2c1)CC(CCCO)NC3=O.COc1ccc2[nH]c3c(c2c1)CC(CCCOS(C)(=O)=O)NC3=O
• InChI: InChI=1S/C18H22N2O7.C16H20N2O5S.C16H18N2O4.C15H19N3O2.C15H16N2O4.C15H18N2O3.C15H20N2O3/c1-4-27-18(22)17-14(9-11(20(23)24)5-8-16(21)26-3)13-10-12(25-2)6-7-15(13)19-17;1-22-11-5-6-14-12(9-11)13-8-10(17-16(19)15(13)18-14)4-3-7-23-24(2,20)21;1-21-10-4-5-13-11(8-10)12-7-9(3-6-14(19)22-2)17-16(20)15(12)18-13;1-20-10-4-5-13-11(8-10)12-7-9(3-2-6-16)17-15(19)14(12)18-13;1-21-9-3-4-12-10(7-9)11-6-8(2-5-13(18)19)16-15(20)14(11)17-12;1-20-10-4-5-13-11(8-10)12-7-9(3-2-6-18)16-15(19)14(12)17-13;1-5-20-15(18)14-12(9-17(2)3)11-8-10(19-4)6-7-13(11)16-14/h6-7,10-11,19H,4-5,8-9H2,1-3H3;5-6,9-10,18H,3-4,7-8H2,1-2H3,(H,17,19);4-5,8-9,18H,3,6-7H2,1-2H3,(H,17,20);4-5,8-9,18H,2-3,6-7,16H2,1H3,(H,17,19);3-4,7-8,17H,2,5-6H2,1H3,(H,16,20)(H,18,19);4-5,8-9,17-18H,2-3,6-7H2,1H3,(H,16,19);6-8,16H,5,9H2,1-4H3
• InChIKey: LLMWNNLZCUFADP-UHFFFAOYSA-N
• XLogP: 13.15
• TPSA: 599.14 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 29
• Rotatable Bonds: 36
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2145.42
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-3-(5-methoxy-2-nitro-5-oxopentyl)-1H-indole-2-carboxylate;3-(3-hydroxypropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoic acid;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propyl methanesulfonate;methyl 3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoate?

The IUPAC name of 3-(3-aminopropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-3-(5-methoxy-2-nitro-5-oxopentyl)-1H-indole-2-carboxylate;3-(3-hydroxypropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoic acid;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propyl methanesulfonate;methyl 3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoate (CID 159386076) is 3-(3-aminopropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-3-(5-methoxy-2-nitro-5-oxopentyl)-1H-indole-2-carboxylate;3-(3-hydroxypropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoic acid;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propyl methanesulfonate;methyl 3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoate.

What is the SMILES notation for 3-(3-aminopropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-3-(5-methoxy-2-nitro-5-oxopentyl)-1H-indole-2-carboxylate;3-(3-hydroxypropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoic acid;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propyl methanesulfonate;methyl 3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoate?

The canonical SMILES for 3-(3-aminopropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-3-(5-methoxy-2-nitro-5-oxopentyl)-1H-indole-2-carboxylate;3-(3-hydroxypropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoic acid;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propyl methanesulfonate;methyl 3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoate is CCOC(=O)c1[nH]c2ccc(OC)cc2c1CC(CCC(=O)OC)[N+](=O)[O-].CCOC(=O)c1[nH]c2ccc(OC)cc2c1CN(C)C.COC(=O)CCC1Cc2c([nH]c3ccc(OC)cc23)C(=O)N1.COc1ccc2[nH]c3c(c2c1)CC(CCC(=O)O)NC3=O.COc1ccc2[nH]c3c(c2c1)CC(CCCN)NC3=O.COc1ccc2[nH]c3c(c2c1)CC(CCCO)NC3=O.COc1ccc2[nH]c3c(c2c1)CC(CCCOS(C)(=O)=O)NC3=O.

What is the InChIKey of 3-(3-aminopropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-3-(5-methoxy-2-nitro-5-oxopentyl)-1H-indole-2-carboxylate;3-(3-hydroxypropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoic acid;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propyl methanesulfonate;methyl 3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoate?

The InChIKey is LLMWNNLZCUFADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O7.C16H20N2O5S.C16H18N2O4.C15H19N3O2.C15H16N2O4.C15H18N2O3.C15H20N2O3/c1-4-27-18(22)17-14(9-11(20(23)24)5-8-16(21)26-3)13-10-12(25-2)6-7-15(13)19-17;1-22-11-5-6-14-12(9-11)13-8-10(17-16(19)15(13)18-14)4-3-7-23-24(2,20)21;1-21-10-4-5-13-11(8-10)12-7-9(3-6-14(19)22-2)17-16(20)15(12)18-13;1-20-10-4-5-13-11(8-10)12-7-9(3-2-6-16)17-15(19)14(12)18-13;1-21-9-3-4-12-10(7-9)11-6-8(2-5-13(18)19)16-15(20)14(11)17-12;1-20-10-4-5-13-11(8-10)12-7-9(3-2-6-18)16-15(19)14(12)17-13;1-5-20-15(18)14-12(9-17(2)3)11-8-10(19-4)6-7-13(11)16-14/h6-7,10-11,19H,4-5,8-9H2,1-3H3;5-6,9-10,18H,3-4,7-8H2,1-2H3,(H,17,19);4-5,8-9,18H,3,6-7H2,1-2H3,(H,17,20);4-5,8-9,18H,2-3,6-7,16H2,1H3,(H,17,19);3-4,7-8,17H,2,5-6H2,1H3,(H,16,20)(H,18,19);4-5,8-9,17-18H,2-3,6-7H2,1H3,(H,16,19);6-8,16H,5,9H2,1-4H3.

What are the key properties of 3-(3-aminopropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-3-(5-methoxy-2-nitro-5-oxopentyl)-1H-indole-2-carboxylate;3-(3-hydroxypropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoic acid;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propyl methanesulfonate;methyl 3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoate?

3-(3-aminopropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-3-(5-methoxy-2-nitro-5-oxopentyl)-1H-indole-2-carboxylate;3-(3-hydroxypropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoic acid;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propyl methanesulfonate;methyl 3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoate has a molecular weight of 2145.42 g/mol, XLogP of 13.15, 36 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-aminopropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-3-(5-methoxy-2-nitro-5-oxopentyl)-1H-indole-2-carboxylate;3-(3-hydroxypropyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoic acid;3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propyl methanesulfonate;methyl 3-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)propanoate is sourced from PubChem (CID 159386076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).