1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;methyl 1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C102H107N11O15 — CID 157440799

About 1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;methyl 1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;methyl 1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 157440799) has the molecular formula C102H107N11O15 and a molecular weight of 1727.04 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;methyl 1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;methyl 1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
• PubChem CID: 157440799
• Molecular Formula: C102H107N11O15
• Molecular Weight: 1727.04 g/mol
• Exact Mass: 1725.79
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;methyl 1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
• SMILES: COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2)N1.COCCCNC(=O)C1NC(c2ccc3c(c2)OCO3)c2[nH]c3ccccc3c2C1C.COc1ccc(CCNC(=O)C2NC(c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C2C)cc1OC.COc1ccc([C@H]2N[C@H](C(=O)NCCc3ccc(OC)c(OC)c3)Cc3c2[nH]c2ccccc32)cc1
• InChI: InChI=1S/C30H31N3O5.C29H31N3O4.C24H27N3O4.C19H18N2O2/c1-17-26-20-6-4-5-7-21(20)32-29(26)28(19-9-11-23-25(15-19)38-16-37-23)33-27(17)30(34)31-13-12-18-8-10-22(35-2)24(14-18)36-3;1-34-20-11-9-19(10-12-20)27-28-22(21-6-4-5-7-23(21)31-28)17-24(32-27)29(33)30-15-14-18-8-13-25(35-2)26(16-18)36-3;1-14-20-16-6-3-4-7-17(16)26-23(20)22(15-8-9-18-19(12-15)31-13-30-18)27-21(14)24(28)25-10-5-11-29-2;1-23-19(22)16-11-14-13-9-5-6-10-15(13)20-18(14)17(21-16)12-7-3-2-4-8-12/h4-11,14-15,17,27-28,32-33H,12-13,16H2,1-3H3,(H,31,34);4-13,16,24,27,31-32H,14-15,17H2,1-3H3,(H,30,33);3-4,6-9,12,14,21-22,26-27H,5,10-11,13H2,1-2H3,(H,25,28);2-10,16-17,20-21H,11H2,1H3/t;24-,27+;;/m.0../s1
• InChIKey: BRQMCIOUYXMJBD-VEHWDGQYSA-N
• XLogP: 14.75
• TPSA: 317.18 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1727.04
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;methyl 1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;methyl 1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 157440799) is 1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;methyl 1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;methyl 1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;methyl 1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2)N1.COCCCNC(=O)C1NC(c2ccc3c(c2)OCO3)c2[nH]c3ccccc3c2C1C.COc1ccc(CCNC(=O)C2NC(c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C2C)cc1OC.COc1ccc([C@H]2N[C@H](C(=O)NCCc3ccc(OC)c(OC)c3)Cc3c2[nH]c2ccccc32)cc1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;methyl 1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?

The InChIKey is BRQMCIOUYXMJBD-VEHWDGQYSA-N. The full InChI is InChI=1S/C30H31N3O5.C29H31N3O4.C24H27N3O4.C19H18N2O2/c1-17-26-20-6-4-5-7-21(20)32-29(26)28(19-9-11-23-25(15-19)38-16-37-23)33-27(17)30(34)31-13-12-18-8-10-22(35-2)24(14-18)36-3;1-34-20-11-9-19(10-12-20)27-28-22(21-6-4-5-7-23(21)31-28)17-24(32-27)29(33)30-15-14-18-8-13-25(35-2)26(16-18)36-3;1-14-20-16-6-3-4-7-17(16)26-23(20)22(15-8-9-18-19(12-15)31-13-30-18)27-21(14)24(28)25-10-5-11-29-2;1-23-19(22)16-11-14-13-9-5-6-10-15(13)20-18(14)17(21-16)12-7-3-2-4-8-12/h4-11,14-15,17,27-28,32-33H,12-13,16H2,1-3H3,(H,31,34);4-13,16,24,27,31-32H,14-15,17H2,1-3H3,(H,30,33);3-4,6-9,12,14,21-22,26-27H,5,10-11,13H2,1-2H3,(H,25,28);2-10,16-17,20-21H,11H2,1H3/t;24-,27+;;/m.0../s1.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;methyl 1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?

1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;methyl 1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 1727.04 g/mol, XLogP of 14.75, 23 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;methyl 1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 157440799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).