6-chloro-1-(2-phenylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C133H152BrCl4N19O13 — CID 159811991

About 6-chloro-1-(2-phenylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

6-chloro-1-(2-phenylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 159811991) has the molecular formula C133H152BrCl4N19O13 and a molecular weight of 2446.51 g/mol. Its IUPAC name is 6-chloro-1-(2-phenylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 6-chloro-1-(2-phenylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 159811991
• Molecular Formula: C133H152BrCl4N19O13
• Molecular Weight: 2446.51 g/mol
• Exact Mass: 2441.98
• IUPAC Name: 6-chloro-1-(2-phenylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(CC1NCCc2c1[nH]c1ccc(Cl)cc21)c1ccccc1.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(CNCCN2CCOCC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)NCCCN2CCOCC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)NCCCn2ccnc2)cc1
• InChI: InChI=1S/C31H37ClN4O3.C28H33ClN4O4.C27H33BrN4O3.C27H28ClN5O3.C20H21ClN2/c1-2-39-31(38)36-19-14-25-26-20-23(32)10-11-27(26)33-28(25)29(36)21-6-8-22(9-7-21)30(37)35-17-12-24(13-18-35)34-15-4-3-5-16-34;1-2-37-28(35)33-13-10-22-23-18-21(29)8-9-24(23)31-25(22)26(33)19-4-6-20(7-5-19)27(34)30-11-3-12-32-14-16-36-17-15-32;1-2-35-27(33)32-11-9-22-23-17-21(28)7-8-24(23)30-25(22)26(32)20-5-3-19(4-6-20)18-29-10-12-31-13-15-34-16-14-31;1-2-36-27(35)33-14-10-21-22-16-20(28)8-9-23(22)31-24(21)25(33)18-4-6-19(7-5-18)26(34)30-11-3-13-32-15-12-29-17-32;1-13(14-5-3-2-4-6-14)11-19-20-16(9-10-22-19)17-12-15(21)7-8-18(17)23-20/h6-11,20,24,29,33H,2-5,12-19H2,1H3;4-9,18,26,31H,2-3,10-17H2,1H3,(H,30,34);3-8,17,26,29-30H,2,9-16,18H2,1H3;4-9,12,15-17,25,31H,2-3,10-11,13-14H2,1H3,(H,30,34);2-8,12-13,19,22-23H,9-11H2,1H3
• InChIKey: NLDMKULMDZJMCU-UHFFFAOYSA-N
• XLogP: 24.99
• TPSA: 345.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2446.51
LogP ≤ 5	24.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(2-phenylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 6-chloro-1-(2-phenylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 159811991) is 6-chloro-1-(2-phenylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 6-chloro-1-(2-phenylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 6-chloro-1-(2-phenylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(CC1NCCc2c1[nH]c1ccc(Cl)cc21)c1ccccc1.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(CNCCN2CCOCC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)NCCCN2CCOCC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)NCCCn2ccnc2)cc1.

What is the InChIKey of 6-chloro-1-(2-phenylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is NLDMKULMDZJMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O3.C28H33ClN4O4.C27H33BrN4O3.C27H28ClN5O3.C20H21ClN2/c1-2-39-31(38)36-19-14-25-26-20-23(32)10-11-27(26)33-28(25)29(36)21-6-8-22(9-7-21)30(37)35-17-12-24(13-18-35)34-15-4-3-5-16-34;1-2-37-28(35)33-13-10-22-23-18-21(29)8-9-24(23)31-25(22)26(33)19-4-6-20(7-5-19)27(34)30-11-3-12-32-14-16-36-17-15-32;1-2-35-27(33)32-11-9-22-23-17-21(28)7-8-24(23)30-25(22)26(32)20-5-3-19(4-6-20)18-29-10-12-31-13-15-34-16-14-31;1-2-36-27(35)33-14-10-21-22-16-20(28)8-9-23(22)31-24(21)25(33)18-4-6-19(7-5-18)26(34)30-11-3-13-32-15-12-29-17-32;1-13(14-5-3-2-4-6-14)11-19-20-16(9-10-22-19)17-12-15(21)7-8-18(17)23-20/h6-11,20,24,29,33H,2-5,12-19H2,1H3;4-9,18,26,31H,2-3,10-17H2,1H3,(H,30,34);3-8,17,26,29-30H,2,9-16,18H2,1H3;4-9,12,15-17,25,31H,2-3,10-11,13-14H2,1H3,(H,30,34);2-8,12-13,19,22-23H,9-11H2,1H3.

What are the key properties of 6-chloro-1-(2-phenylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

6-chloro-1-(2-phenylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2446.51 g/mol, XLogP of 24.99, 28 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(2-phenylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 159811991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).