(1R,3S)-1-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide

C140H130FN21O19 — CID 157118996

About (1R,3S)-1-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide

(1R,3S)-1-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 157118996) has the molecular formula C140H130FN21O19 and a molecular weight of 2429.71 g/mol. Its IUPAC name is (1R,3S)-1-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S)-1-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
• PubChem CID: 157118996
• Molecular Formula: C140H130FN21O19
• Molecular Weight: 2429.71 g/mol
• Exact Mass: 2427.98
• IUPAC Name: (1R,3S)-1-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
• SMILES: CNC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)OCO3)N1.NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1.O=C(NCCCN1CCOCC1)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)OCO3)N1.O=C(NCc1ccncc1)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)OCO3)N1.O=C(NCc1ccncc1)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)OCO3)N1.O=C(Nc1ccc(F)cc1)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1
• InChI: InChI=1S/C26H30N4O4.C25H20FN3O3.2C25H22N4O3.C20H19N3O3.C19H17N3O3/c31-26(27-8-3-9-30-10-12-32-13-11-30)21-15-19-18-4-1-2-5-20(18)28-25(19)24(29-21)17-6-7-22-23(14-17)34-16-33-22;26-15-6-8-16(9-7-15)27-25(30)20-12-18-17-3-1-2-4-19(17)28-24(18)23(29-20)14-5-10-21-22(11-14)32-13-31-21;2*30-25(27-13-15-7-9-26-10-8-15)20-12-18-17-3-1-2-4-19(17)28-24(18)23(29-20)16-5-6-21-22(11-16)32-14-31-21;1-21-20(24)15-9-13-12-4-2-3-5-14(12)22-19(13)18(23-15)11-6-7-16-17(8-11)26-10-25-16;20-19(23)14-8-12-11-3-1-2-4-13(11)21-18(12)17(22-14)10-5-6-15-16(7-10)25-9-24-15/h1-2,4-7,14,21,24,28-29H,3,8-13,15-16H2,(H,27,31);1-11,20,23,28-29H,12-13H2,(H,27,30);2*1-11,20,23,28-29H,12-14H2,(H,27,30);2-8,15,18,22-23H,9-10H2,1H3,(H,21,24);1-7,14,17,21-22H,8-9H2,(H2,20,23)/t21-,24+;2*20-,23+;20-,23-;15-,18-;14-,17+/m101000/s1
• InChIKey: AHSWKJAWVPBGHV-UKZQCVGXSA-N
• XLogP: 17.27
• TPSA: 504.52 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2429.71
LogP ≤ 5	17.27
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	28

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 (1R,3S)-1-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?

The IUPAC name of (1R,3S)-1-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (CID 157118996) is (1R,3S)-1-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.

What is the SMILES notation for (1R,3S)-1-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?

The canonical SMILES for (1R,3S)-1-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is CNC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)OCO3)N1.NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1.O=C(NCCCN1CCOCC1)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)OCO3)N1.O=C(NCc1ccncc1)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)OCO3)N1.O=C(NCc1ccncc1)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)OCO3)N1.O=C(Nc1ccc(F)cc1)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1.

What is the InChIKey of (1R,3S)-1-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?

The InChIKey is AHSWKJAWVPBGHV-UKZQCVGXSA-N. The full InChI is InChI=1S/C26H30N4O4.C25H20FN3O3.2C25H22N4O3.C20H19N3O3.C19H17N3O3/c31-26(27-8-3-9-30-10-12-32-13-11-30)21-15-19-18-4-1-2-5-20(18)28-25(19)24(29-21)17-6-7-22-23(14-17)34-16-33-22;26-15-6-8-16(9-7-15)27-25(30)20-12-18-17-3-1-2-4-19(17)28-24(18)23(29-20)14-5-10-21-22(11-14)32-13-31-21;2*30-25(27-13-15-7-9-26-10-8-15)20-12-18-17-3-1-2-4-19(17)28-24(18)23(29-20)16-5-6-21-22(11-16)32-14-31-21;1-21-20(24)15-9-13-12-4-2-3-5-14(12)22-19(13)18(23-15)11-6-7-16-17(8-11)26-10-25-16;20-19(23)14-8-12-11-3-1-2-4-13(11)21-18(12)17(22-14)10-5-6-15-16(7-10)25-9-24-15/h1-2,4-7,14,21,24,28-29H,3,8-13,15-16H2,(H,27,31);1-11,20,23,28-29H,12-13H2,(H,27,30);2*1-11,20,23,28-29H,12-14H2,(H,27,30);2-8,15,18,22-23H,9-10H2,1H3,(H,21,24);1-7,14,17,21-22H,8-9H2,(H2,20,23)/t21-,24+;2*20-,23+;20-,23-;15-,18-;14-,17+/m101000/s1.

What are the key properties of (1R,3S)-1-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?

(1R,3S)-1-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 2429.71 g/mol, XLogP of 17.27, 21 rotatable bonds, 18 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S)-1-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1S,3S)-1-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;(1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 157118996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).