3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 1-phenyl-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C109H106Cl2N12O9S — CID 161032478

IUPAC3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 1-phenyl-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(=O)Nc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.COC(=O)N1CCc2c([nH]c3ccc(OCc4ccccc4)cc23)C1c1ccccc1.COCCNC(=S)N1CCc2c([nH]c3ccccc23)C1c1ccc(OC)cc1.COc1ccc(C2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1.Oc1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1
InChIInChI=1S/C26H24N2O3.C25H24N2O2.C22H25N3O2S.C19H18ClN3O.C17H15ClN2O/c1-30-26(29)28-15-14-21-22-16-20(31-17-18-8-4-2-5-9-18)12-13-23(22)27-24(21)25(28)19-10-6-3-7-11-19;1-28-19-9-7-18(8-10-19)24-25-21(13-14-26-24)22-15-20(11-12-23(22)27-25)29-16-17-5-3-2-4-6-17;1-26-14-12-23-22(28)25-13-11-18-17-5-3-4-6-19(17)24-20(18)21(25)15-7-9-16(27-2)10-8-15;1-11(24)22-14-5-2-12(3-6-14)18-19-15(8-9-21-18)16-10-13(20)4-7-17(16)23-19;18-11-4-5-15-14(9-11)13-6-7-19-16(17(13)20-15)10-2-1-3-12(21)8-10/h2-13,16,25,27H,14-15,17H2,1H3;2-12,15,24,26-27H,13-14,16H2,1H3;3-10,21,24H,11-14H2,1-2H3,(H,23,28);2-7,10,18,21,23H,8-9H2,1H3,(H,22,24);1-5,8-9,16,19-21H,6-7H2
InChIKeyTZUOFHAKKUHBEY-UHFFFAOYSA-N
MW1831.09 g/mol
LogP21.87
Rot. Bonds17

About 3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 1-phenyl-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 1-phenyl-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 161032478) has the molecular formula C109H106Cl2N12O9S and a molecular weight of 1831.09 g/mol. Its IUPAC name is 3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 1-phenyl-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 1-phenyl-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID161032478
Molecular FormulaC109H106Cl2N12O9S
Molecular Weight1831.09 g/mol
Exact Mass1828.73
IUPAC Name3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 1-phenyl-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(=O)Nc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.COC(=O)N1CCc2c([nH]c3ccc(OCc4ccccc4)cc23)C1c1ccccc1.COCCNC(=S)N1CCc2c([nH]c3ccccc23)C1c1ccc(OC)cc1.COc1ccc(C2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1.Oc1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1
InChIInChI=1S/C26H24N2O3.C25H24N2O2.C22H25N3O2S.C19H18ClN3O.C17H15ClN2O/c1-30-26(29)28-15-14-21-22-16-20(31-17-18-8-4-2-5-9-18)12-13-23(22)27-24(21)25(28)19-10-6-3-7-11-19;1-28-19-9-7-18(8-10-19)24-25-21(13-14-26-24)22-15-20(11-12-23(22)27-25)29-16-17-5-3-2-4-6-17;1-26-14-12-23-22(28)25-13-11-18-17-5-3-4-6-19(17)24-20(18)21(25)15-7-9-16(27-2)10-8-15;1-11(24)22-14-5-2-12(3-6-14)18-19-15(8-9-21-18)16-10-13(20)4-7-17(16)23-19;18-11-4-5-15-14(9-11)13-6-7-19-16(17(13)20-15)10-2-1-3-12(21)8-10/h2-13,16,25,27H,14-15,17H2,1H3;2-12,15,24,26-27H,13-14,16H2,1H3;3-10,21,24H,11-14H2,1-2H3,(H,23,28);2-7,10,18,21,23H,8-9H2,1H3,(H,22,24);1-5,8-9,16,19-21H,6-7H2
InChIKeyTZUOFHAKKUHBEY-UHFFFAOYSA-N
XLogP21.87
TPSA255.33 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001831.09
LogP ≤ 521.87
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 1-phenyl-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate with MolForge

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Related Compounds

6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 159144443
6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-methoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 158266071
(5-chloro-2-fluorophenyl)-[(1S)-6-methoxy-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 98399489
N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;methane
CID 162011668
ethane;6-methoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 143111398
(4-chlorophenyl) (1R)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67986221
butyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 143312855
potassium;6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-ethyl-2-oxoacetamide;2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetic acid;ethyl 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;ethyl 2-chloro-2-oxoacetate;hydroxide;hydrochloride
CID 160665881
1-(2,5-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4682798
1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 59597068
1-(4-methoxyphenyl)-N-(3-methoxypropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920815
1-(1,3-benzodioxol-5-yl)-2-benzyl-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-N-(4-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethyl 6-chloro-1-(3-ethoxycarbonyloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 158565591

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 1-phenyl-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of 3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 1-phenyl-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 161032478) is 3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 1-phenyl-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for 3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 1-phenyl-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for 3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 1-phenyl-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(=O)Nc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.COC(=O)N1CCc2c([nH]c3ccc(OCc4ccccc4)cc23)C1c1ccccc1.COCCNC(=S)N1CCc2c([nH]c3ccccc23)C1c1ccc(OC)cc1.COc1ccc(C2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1.Oc1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1.
What is the InChIKey of 3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 1-phenyl-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is TZUOFHAKKUHBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3.C25H24N2O2.C22H25N3O2S.C19H18ClN3O.C17H15ClN2O/c1-30-26(29)28-15-14-21-22-16-20(31-17-18-8-4-2-5-9-18)12-13-23(22)27-24(21)25(28)19-10-6-3-7-11-19;1-28-19-9-7-18(8-10-19)24-25-21(13-14-26-24)22-15-20(11-12-23(22)27-25)29-16-17-5-3-2-4-6-17;1-26-14-12-23-22(28)25-13-11-18-17-5-3-4-6-19(17)24-20(18)21(25)15-7-9-16(27-2)10-8-15;1-11(24)22-14-5-2-12(3-6-14)18-19-15(8-9-21-18)16-10-13(20)4-7-17(16)23-19;18-11-4-5-15-14(9-11)13-6-7-19-16(17(13)20-15)10-2-1-3-12(21)8-10/h2-13,16,25,27H,14-15,17H2,1H3;2-12,15,24,26-27H,13-14,16H2,1H3;3-10,21,24H,11-14H2,1-2H3,(H,23,28);2-7,10,18,21,23H,8-9H2,1H3,(H,22,24);1-5,8-9,16,19-21H,6-7H2.
What are the key properties of 3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 1-phenyl-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 1-phenyl-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1831.09 g/mol, XLogP of 21.87, 17 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;methyl 1-phenyl-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 161032478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).