6-chloro-1-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;4-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]sulfonylmorpholine;ethyl 6-chloro-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C113H133Cl5N16O11S — CID 158562971

About 6-chloro-1-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;4-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]sulfonylmorpholine;ethyl 6-chloro-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

6-chloro-1-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;4-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]sulfonylmorpholine;ethyl 6-chloro-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 158562971) has the molecular formula C113H133Cl5N16O11S and a molecular weight of 2100.74 g/mol. Its IUPAC name is 6-chloro-1-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;4-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]sulfonylmorpholine;ethyl 6-chloro-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 6-chloro-1-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;4-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]sulfonylmorpholine;ethyl 6-chloro-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 158562971
• Molecular Formula: C113H133Cl5N16O11S
• Molecular Weight: 2100.74 g/mol
• Exact Mass: 2096.85
• IUPAC Name: 6-chloro-1-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;4-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]sulfonylmorpholine;ethyl 6-chloro-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(C)(C)CC1NCCc2c1[nH]c1ccc(Cl)cc21.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)N(C)CCN(C)C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(=O)N2CCN(CCOC)CC2)c1.CN(C)CCCOc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.O=S(=O)(c1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1)N1CCOCC1
• InChI: InChI=1S/C28H33ClN4O4.C26H31ClN4O3.C22H26ClN3O.C21H22ClN3O3S.C16H21ClN2/c1-3-37-28(35)33-10-9-22-23-18-21(29)7-8-24(23)30-25(22)26(33)19-5-4-6-20(17-19)27(34)32-13-11-31(12-14-32)15-16-36-2;1-5-34-26(33)31-13-12-20-21-16-19(27)10-11-22(21)28-23(20)24(31)17-6-8-18(9-7-17)25(32)30(4)15-14-29(2)3;1-26(2)12-3-13-27-17-7-4-15(5-8-17)21-22-18(10-11-24-21)19-14-16(23)6-9-20(19)25-22;22-15-3-6-19-18(13-15)17-7-8-23-20(21(17)24-19)14-1-4-16(5-2-14)29(26,27)25-9-11-28-12-10-25;1-16(2,3)9-14-15-11(6-7-18-14)12-8-10(17)4-5-13(12)19-15/h4-8,17-18,26,30H,3,9-16H2,1-2H3;6-11,16,24,28H,5,12-15H2,1-4H3;4-9,14,21,24-25H,3,10-13H2,1-2H3;1-6,13,20,23-24H,7-12H2;4-5,8,14,18-19H,6-7,9H2,1-3H3
• InChIKey: HRCQUTANKKRYQL-UHFFFAOYSA-N
• XLogP: 20.80
• TPSA: 289.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2100.74
LogP ≤ 5	20.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;4-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]sulfonylmorpholine;ethyl 6-chloro-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 6-chloro-1-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;4-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]sulfonylmorpholine;ethyl 6-chloro-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 158562971) is 6-chloro-1-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;4-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]sulfonylmorpholine;ethyl 6-chloro-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 6-chloro-1-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;4-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]sulfonylmorpholine;ethyl 6-chloro-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 6-chloro-1-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;4-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]sulfonylmorpholine;ethyl 6-chloro-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)(C)CC1NCCc2c1[nH]c1ccc(Cl)cc21.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)N(C)CCN(C)C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(=O)N2CCN(CCOC)CC2)c1.CN(C)CCCOc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.O=S(=O)(c1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1)N1CCOCC1.

What is the InChIKey of 6-chloro-1-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;4-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]sulfonylmorpholine;ethyl 6-chloro-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is HRCQUTANKKRYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O4.C26H31ClN4O3.C22H26ClN3O.C21H22ClN3O3S.C16H21ClN2/c1-3-37-28(35)33-10-9-22-23-18-21(29)7-8-24(23)30-25(22)26(33)19-5-4-6-20(17-19)27(34)32-13-11-31(12-14-32)15-16-36-2;1-5-34-26(33)31-13-12-20-21-16-19(27)10-11-22(21)28-23(20)24(31)17-6-8-18(9-7-17)25(32)30(4)15-14-29(2)3;1-26(2)12-3-13-27-17-7-4-15(5-8-17)21-22-18(10-11-24-21)19-14-16(23)6-9-20(19)25-22;22-15-3-6-19-18(13-15)17-7-8-23-20(21(17)24-19)14-1-4-16(5-2-14)29(26,27)25-9-11-28-12-10-25;1-16(2,3)9-14-15-11(6-7-18-14)12-8-10(17)4-5-13(12)19-15/h4-8,17-18,26,30H,3,9-16H2,1-2H3;6-11,16,24,28H,5,12-15H2,1-4H3;4-9,14,21,24-25H,3,10-13H2,1-2H3;1-6,13,20,23-24H,7-12H2;4-5,8,14,18-19H,6-7,9H2,1-3H3.

What are the key properties of 6-chloro-1-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;4-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]sulfonylmorpholine;ethyl 6-chloro-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

6-chloro-1-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;4-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]sulfonylmorpholine;ethyl 6-chloro-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2100.74 g/mol, XLogP of 20.80, 22 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;4-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]sulfonylmorpholine;ethyl 6-chloro-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 158562971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).