(4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(3-chlorophenyl)methyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;ethyl 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C133H119Cl6IN10O16S2 — CID 157198738

About (4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(3-chlorophenyl)methyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;ethyl 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(3-chlorophenyl)methyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;ethyl 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157198738) has the molecular formula C133H119Cl6IN10O16S2 and a molecular weight of 2517.22 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(3-chlorophenyl)methyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;ethyl 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(3-chlorophenyl)methyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;ethyl 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 157198738
• Molecular Formula: C133H119Cl6IN10O16S2
• Molecular Weight: 2517.22 g/mol
• Exact Mass: 2512.54
• IUPAC Name: (4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(3-chlorophenyl)methyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;ethyl 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCOC(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1c1ccc(OC)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)SCc2cccc(Cl)c2)cc1.COc1ccc(C2c3[nH]c4ccc(OC)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.COc1ccc(C2c3[nH]c4ccc(OCc5ccccc5)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCI)cc1
• InChI: InChI=1S/C32H27ClN2O4.C27H23Cl2IN2O3.C26H22Cl2N2OS2.C26H23ClN2O4.C22H24N2O4/c1-37-24-11-7-22(8-12-24)31-30-27(17-18-35(31)32(36)39-25-13-9-23(33)10-14-25)28-19-26(15-16-29(28)34-30)38-20-21-5-3-2-4-6-21;28-18-4-9-21(10-5-18)35-27(33)32-14-12-22-23-16-19(29)6-11-24(23)31-25(22)26(32)17-2-7-20(8-3-17)34-15-1-13-30;1-31-20-8-5-17(6-9-20)25-24-21(22-14-19(28)7-10-23(22)29-24)11-12-30(25)26(32)33-15-16-3-2-4-18(27)13-16;1-31-18-7-3-16(4-8-18)25-24-21(22-15-20(32-2)11-12-23(22)28-24)13-14-29(25)26(30)33-19-9-5-17(27)6-10-19;1-4-28-22(25)24-12-11-17-18-13-16(27-3)9-10-19(18)23-20(17)21(24)14-5-7-15(26-2)8-6-14/h2-16,19,31,34H,17-18,20H2,1H3;2-11,16,26,31H,1,12-15H2;2-10,13-14,25,29H,11-12,15H2,1H3;3-12,15,25,28H,13-14H2,1-2H3;5-10,13,21,23H,4,11-12H2,1-3H3
• InChIKey: AQNZLCYUIPPEDC-UHFFFAOYSA-N
• XLogP: 33.30
• TPSA: 274.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2517.22
LogP ≤ 5	33.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(3-chlorophenyl)methyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;ethyl 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(3-chlorophenyl)methyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;ethyl 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157198738) is (4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(3-chlorophenyl)methyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;ethyl 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(3-chlorophenyl)methyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;ethyl 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(3-chlorophenyl)methyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;ethyl 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1c1ccc(OC)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)SCc2cccc(Cl)c2)cc1.COc1ccc(C2c3[nH]c4ccc(OC)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.COc1ccc(C2c3[nH]c4ccc(OCc5ccccc5)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCI)cc1.

What is the InChIKey of (4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(3-chlorophenyl)methyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;ethyl 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is AQNZLCYUIPPEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN2O4.C27H23Cl2IN2O3.C26H22Cl2N2OS2.C26H23ClN2O4.C22H24N2O4/c1-37-24-11-7-22(8-12-24)31-30-27(17-18-35(31)32(36)39-25-13-9-23(33)10-14-25)28-19-26(15-16-29(28)34-30)38-20-21-5-3-2-4-6-21;28-18-4-9-21(10-5-18)35-27(33)32-14-12-22-23-16-19(29)6-11-24(23)31-25(22)26(32)17-2-7-20(8-3-17)34-15-1-13-30;1-31-20-8-5-17(6-9-20)25-24-21(22-14-19(28)7-10-23(22)29-24)11-12-30(25)26(32)33-15-16-3-2-4-18(27)13-16;1-31-18-7-3-16(4-8-18)25-24-21(22-15-20(32-2)11-12-23(22)28-24)13-14-29(25)26(30)33-19-9-5-17(27)6-10-19;1-4-28-22(25)24-12-11-17-18-13-16(27-3)9-10-19(18)23-20(17)21(24)14-5-7-15(26-2)8-6-14/h2-16,19,31,34H,17-18,20H2,1H3;2-11,16,26,31H,1,12-15H2;2-10,13-14,25,29H,11-12,15H2,1H3;3-12,15,25,28H,13-14H2,1-2H3;5-10,13,21,23H,4,11-12H2,1-3H3.

What are the key properties of (4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(3-chlorophenyl)methyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;ethyl 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(3-chlorophenyl)methyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;ethyl 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2517.22 g/mol, XLogP of 33.30, 24 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(3-chlorophenyl)methyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;ethyl 6-methoxy-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157198738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).