6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;bis((4-methylphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate)

C139H139Cl6N15O13 — CID 159332808

About 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;bis((4-methylphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate)

6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;bis((4-methylphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate) (PubChem CID 159332808) has the molecular formula C139H139Cl6N15O13 and a molecular weight of 2440.45 g/mol. Its IUPAC name is 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;bis((4-methylphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate).

Molecular Properties

• Compound Name: 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;bis((4-methylphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate)
• PubChem CID: 159332808
• Molecular Formula: C139H139Cl6N15O13
• Molecular Weight: 2440.45 g/mol
• Exact Mass: 2435.88
• IUPAC Name: 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;bis((4-methylphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate)
• SMILES: CC(C)NCCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc2c(c1)CCO2.Cc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCC3CCCN(C)C3)cc2)cc1.Cc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCC3CCCN(C)C3)cc2)cc1.Clc1ccc2[nH]c3c(c2c1)CCN(c1ncccn1)C3c1ccc2c(c1)CCO2
• InChI: InChI=1S/2C32H34ClN3O3.C30H31Cl2N3O3.C23H19ClN4O.C22H21ClN2O3/c2*1-21-5-10-26(11-6-21)39-32(37)36-17-15-27-28-18-24(33)9-14-29(28)34-30(27)31(36)23-7-12-25(13-8-23)38-20-22-4-3-16-35(2)19-22;1-19(2)33-15-3-17-37-23-9-4-20(5-10-23)29-28-25(26-18-22(32)8-13-27(26)34-28)14-16-35(29)30(36)38-24-11-6-21(31)7-12-24;24-16-3-4-19-18(13-16)17-6-10-28(23-25-8-1-9-26-23)22(21(17)27-19)15-2-5-20-14(12-15)7-11-29-20;1-2-27-22(26)25-9-7-16-17-12-15(23)4-5-18(17)24-20(16)21(25)14-3-6-19-13(11-14)8-10-28-19/h2*5-14,18,22,31,34H,3-4,15-17,19-20H2,1-2H3;4-13,18-19,29,33-34H,3,14-17H2,1-2H3;1-5,8-9,12-13,22,27H,6-7,10-11H2;3-6,11-12,21,24H,2,7-10H2,1H3
• InChIKey: LFDXDGYRZFJXLN-UHFFFAOYSA-N
• XLogP: 30.94
• TPSA: 290.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2440.45
LogP ≤ 5	30.94
H-Bond Donors ≤ 5	6
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 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;bis((4-methylphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate)?

The IUPAC name of 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;bis((4-methylphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate) (CID 159332808) is 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;bis((4-methylphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate).

What is the SMILES notation for 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;bis((4-methylphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate)?

The canonical SMILES for 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;bis((4-methylphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate) is CC(C)NCCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc2c(c1)CCO2.Cc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCC3CCCN(C)C3)cc2)cc1.Cc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCC3CCCN(C)C3)cc2)cc1.Clc1ccc2[nH]c3c(c2c1)CCN(c1ncccn1)C3c1ccc2c(c1)CCO2.

What is the InChIKey of 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;bis((4-methylphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate)?

The InChIKey is LFDXDGYRZFJXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H34ClN3O3.C30H31Cl2N3O3.C23H19ClN4O.C22H21ClN2O3/c2*1-21-5-10-26(11-6-21)39-32(37)36-17-15-27-28-18-24(33)9-14-29(28)34-30(27)31(36)23-7-12-25(13-8-23)38-20-22-4-3-16-35(2)19-22;1-19(2)33-15-3-17-37-23-9-4-20(5-10-23)29-28-25(26-18-22(32)8-13-27(26)34-28)14-16-35(29)30(36)38-24-11-6-21(31)7-12-24;24-16-3-4-19-18(13-16)17-6-10-28(23-25-8-1-9-26-23)22(21(17)27-19)15-2-5-20-14(12-15)7-11-29-20;1-2-27-22(26)25-9-7-16-17-12-15(23)4-5-18(17)24-20(16)21(25)14-3-6-19-13(11-14)8-10-28-19/h2*5-14,18,22,31,34H,3-4,15-17,19-20H2,1-2H3;4-13,18-19,29,33-34H,3,14-17H2,1-2H3;1-5,8-9,12-13,22,27H,6-7,10-11H2;3-6,11-12,21,24H,2,7-10H2,1H3.

What are the key properties of 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;bis((4-methylphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate)?

6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;bis((4-methylphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate) has a molecular weight of 2440.45 g/mol, XLogP of 30.94, 22 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;bis((4-methylphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate) is sourced from PubChem (CID 159332808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).