3-(aminomethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-2-nitro-3-oxopropyl)-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-1H-indole-2-carboxylate;3-(hydroxymethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate

C84H98N12O23S — CID 158919774

About 3-(aminomethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-2-nitro-3-oxopropyl)-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-1H-indole-2-carboxylate;3-(hydroxymethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate

3-(aminomethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-2-nitro-3-oxopropyl)-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-1H-indole-2-carboxylate;3-(hydroxymethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate (PubChem CID 158919774) has the molecular formula C84H98N12O23S and a molecular weight of 1675.84 g/mol. Its IUPAC name is 3-(aminomethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-2-nitro-3-oxopropyl)-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-1H-indole-2-carboxylate;3-(hydroxymethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate.

Molecular Properties

• Compound Name: 3-(aminomethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-2-nitro-3-oxopropyl)-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-1H-indole-2-carboxylate;3-(hydroxymethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate
• PubChem CID: 158919774
• Molecular Formula: C84H98N12O23S
• Molecular Weight: 1675.84 g/mol
• Exact Mass: 1674.66
• IUPAC Name: 3-(aminomethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-2-nitro-3-oxopropyl)-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-1H-indole-2-carboxylate;3-(hydroxymethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate
• SMILES: CCOC(=O)c1[nH]c2ccc(OC)cc2c1CC(C(=O)OCC)[N+](=O)[O-].CCOC(=O)c1[nH]c2ccc(OC)cc2c1CN(C)C.CCOC(=O)c1cc2cc(OC)ccc2[nH]1.COc1ccc2[nH]c3c(c2c1)CC(CN)NC3=O.COc1ccc2[nH]c3c(c2c1)CC(CO)NC3=O.COc1ccc2[nH]c3c(c2c1)CC(COS(C)(=O)=O)NC3=O
• InChI: InChI=1S/C17H20N2O7.C15H20N2O3.C14H16N2O5S.C13H15N3O2.C13H14N2O3.C12H13NO3/c1-4-25-16(20)14(19(22)23)9-12-11-8-10(24-3)6-7-13(11)18-15(12)17(21)26-5-2;1-5-20-15(18)14-12(9-17(2)3)11-8-10(19-4)6-7-13(11)16-14;1-20-9-3-4-12-10(6-9)11-5-8(7-21-22(2,18)19)15-14(17)13(11)16-12;1-18-8-2-3-11-9(5-8)10-4-7(6-14)15-13(17)12(10)16-11;1-18-8-2-3-11-9(5-8)10-4-7(6-16)14-13(17)12(10)15-11;1-3-16-12(14)11-7-8-6-9(15-2)4-5-10(8)13-11/h6-8,14,18H,4-5,9H2,1-3H3;6-8,16H,5,9H2,1-4H3;3-4,6,8,16H,5,7H2,1-2H3,(H,15,17);2-3,5,7,16H,4,6,14H2,1H3,(H,15,17);2-3,5,7,15-16H,4,6H2,1H3,(H,14,17);4-7,13H,3H2,1-2H3
• InChIKey: JHRNVZBYHNFSCM-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 478.62 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1675.84
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-2-nitro-3-oxopropyl)-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-1H-indole-2-carboxylate;3-(hydroxymethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate?

The IUPAC name of 3-(aminomethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-2-nitro-3-oxopropyl)-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-1H-indole-2-carboxylate;3-(hydroxymethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate (CID 158919774) is 3-(aminomethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-2-nitro-3-oxopropyl)-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-1H-indole-2-carboxylate;3-(hydroxymethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate.

What is the SMILES notation for 3-(aminomethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-2-nitro-3-oxopropyl)-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-1H-indole-2-carboxylate;3-(hydroxymethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate?

The canonical SMILES for 3-(aminomethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-2-nitro-3-oxopropyl)-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-1H-indole-2-carboxylate;3-(hydroxymethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate is CCOC(=O)c1[nH]c2ccc(OC)cc2c1CC(C(=O)OCC)[N+](=O)[O-].CCOC(=O)c1[nH]c2ccc(OC)cc2c1CN(C)C.CCOC(=O)c1cc2cc(OC)ccc2[nH]1.COc1ccc2[nH]c3c(c2c1)CC(CN)NC3=O.COc1ccc2[nH]c3c(c2c1)CC(CO)NC3=O.COc1ccc2[nH]c3c(c2c1)CC(COS(C)(=O)=O)NC3=O.

What is the InChIKey of 3-(aminomethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-2-nitro-3-oxopropyl)-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-1H-indole-2-carboxylate;3-(hydroxymethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate?

The InChIKey is JHRNVZBYHNFSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O7.C15H20N2O3.C14H16N2O5S.C13H15N3O2.C13H14N2O3.C12H13NO3/c1-4-25-16(20)14(19(22)23)9-12-11-8-10(24-3)6-7-13(11)18-15(12)17(21)26-5-2;1-5-20-15(18)14-12(9-17(2)3)11-8-10(19-4)6-7-13(11)16-14;1-20-9-3-4-12-10(6-9)11-5-8(7-21-22(2,18)19)15-14(17)13(11)16-12;1-18-8-2-3-11-9(5-8)10-4-7(6-14)15-13(17)12(10)16-11;1-18-8-2-3-11-9(5-8)10-4-7(6-16)14-13(17)12(10)15-11;1-3-16-12(14)11-7-8-6-9(15-2)4-5-10(8)13-11/h6-8,14,18H,4-5,9H2,1-3H3;6-8,16H,5,9H2,1-4H3;3-4,6,8,16H,5,7H2,1-2H3,(H,15,17);2-3,5,7,16H,4,6,14H2,1H3,(H,15,17);2-3,5,7,15-16H,4,6H2,1H3,(H,14,17);4-7,13H,3H2,1-2H3.

What are the key properties of 3-(aminomethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-2-nitro-3-oxopropyl)-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-1H-indole-2-carboxylate;3-(hydroxymethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate?

3-(aminomethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-2-nitro-3-oxopropyl)-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-1H-indole-2-carboxylate;3-(hydroxymethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate has a molecular weight of 1675.84 g/mol, XLogP of 9.29, 24 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(aminomethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-2-nitro-3-oxopropyl)-5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-1H-indole-2-carboxylate;3-(hydroxymethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate is sourced from PubChem (CID 158919774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).