(1R,3R)-1-(1,3-benzodioxol-5-yl)-N-butyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

C90H80ClN9O12 — CID 158310559

About (1R,3R)-1-(1,3-benzodioxol-5-yl)-N-butyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

(1R,3R)-1-(1,3-benzodioxol-5-yl)-N-butyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (PubChem CID 158310559) has the molecular formula C90H80ClN9O12 and a molecular weight of 1515.13 g/mol. Its IUPAC name is (1R,3R)-1-(1,3-benzodioxol-5-yl)-N-butyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3R)-1-(1,3-benzodioxol-5-yl)-N-butyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
• PubChem CID: 158310559
• Molecular Formula: C90H80ClN9O12
• Molecular Weight: 1515.13 g/mol
• Exact Mass: 1513.56
• IUPAC Name: (1R,3R)-1-(1,3-benzodioxol-5-yl)-N-butyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
• SMILES: CCCCNC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1C(=O)/C=C/c1ccccc1.CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1C(=O)/C=C/c1ccc(Cl)cc1.CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C32H31N3O4.C29H24ClN3O4.C29H25N3O4/c1-2-3-17-33-32(37)26-19-24-23-11-7-8-12-25(23)34-30(24)31(22-14-15-27-28(18-22)39-20-38-27)35(26)29(36)16-13-21-9-5-4-6-10-21;1-31-29(35)23-15-21-20-4-2-3-5-22(20)32-27(21)28(18-9-12-24-25(14-18)37-16-36-24)33(23)26(34)13-8-17-6-10-19(30)11-7-17;1-30-29(34)23-16-21-20-9-5-6-10-22(20)31-27(21)28(19-12-13-24-25(15-19)36-17-35-24)32(23)26(33)14-11-18-7-3-2-4-8-18/h4-16,18,26,31,34H,2-3,17,19-20H2,1H3,(H,33,37);2-14,23,28,32H,15-16H2,1H3,(H,31,35);2-15,23,28,31H,16-17H2,1H3,(H,30,34)/b16-13+;13-8+;14-11+/t26-,31-;2*23-,28-/m111/s1
• InChIKey: GNPZOJBXKOGEKJ-PENRJTAFSA-N
• XLogP: 14.42
• TPSA: 250.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1515.13
LogP ≤ 5	14.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-(1,3-benzodioxol-5-yl)-N-butyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

The IUPAC name of (1R,3R)-1-(1,3-benzodioxol-5-yl)-N-butyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (CID 158310559) is (1R,3R)-1-(1,3-benzodioxol-5-yl)-N-butyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.

What is the SMILES notation for (1R,3R)-1-(1,3-benzodioxol-5-yl)-N-butyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

The canonical SMILES for (1R,3R)-1-(1,3-benzodioxol-5-yl)-N-butyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is CCCCNC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1C(=O)/C=C/c1ccccc1.CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1C(=O)/C=C/c1ccc(Cl)cc1.CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1C(=O)/C=C/c1ccccc1.

What is the InChIKey of (1R,3R)-1-(1,3-benzodioxol-5-yl)-N-butyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

The InChIKey is GNPZOJBXKOGEKJ-PENRJTAFSA-N. The full InChI is InChI=1S/C32H31N3O4.C29H24ClN3O4.C29H25N3O4/c1-2-3-17-33-32(37)26-19-24-23-11-7-8-12-25(23)34-30(24)31(22-14-15-27-28(18-22)39-20-38-27)35(26)29(36)16-13-21-9-5-4-6-10-21;1-31-29(35)23-15-21-20-4-2-3-5-22(20)32-27(21)28(18-9-12-24-25(14-18)37-16-36-24)33(23)26(34)13-8-17-6-10-19(30)11-7-17;1-30-29(34)23-16-21-20-9-5-6-10-22(20)31-27(21)28(19-12-13-24-25(15-19)36-17-35-24)32(23)26(33)14-11-18-7-3-2-4-8-18/h4-16,18,26,31,34H,2-3,17,19-20H2,1H3,(H,33,37);2-14,23,28,32H,15-16H2,1H3,(H,31,35);2-15,23,28,31H,16-17H2,1H3,(H,30,34)/b16-13+;13-8+;14-11+/t26-,31-;2*23-,28-/m111/s1.

What are the key properties of (1R,3R)-1-(1,3-benzodioxol-5-yl)-N-butyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

(1R,3R)-1-(1,3-benzodioxol-5-yl)-N-butyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide has a molecular weight of 1515.13 g/mol, XLogP of 14.42, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-1-(1,3-benzodioxol-5-yl)-N-butyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide;(1R,3R)-1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 158310559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).