benzyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C112H125Cl7N10O13 — CID 158754451

IUPACbenzyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCCl)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCCl)cc1.COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCCl)cc1.O=C(OCc1ccccc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2ccnc2)cc1
InChIInChI=1S/C31H29ClN4O3.C28H34Cl2N2O3.C27H32Cl2N2O4.C26H30Cl2N2O3/c32-24-9-12-28-27(19-24)26-13-16-36(31(37)39-20-22-5-2-1-3-6-22)30(29(26)34-28)23-7-10-25(11-8-23)38-18-4-15-35-17-14-33-21-35;1-19(2)18-35-28(33)32-15-13-23-24-17-21(30)9-12-25(24)31-26(23)27(32)20-7-10-22(11-8-20)34-16-6-4-3-5-14-29;1-33-16-17-35-27(32)31-14-12-22-23-18-20(29)8-11-24(23)30-25(22)26(31)19-6-9-21(10-7-19)34-15-5-3-2-4-13-28;1-2-32-26(31)30-15-13-21-22-17-19(28)9-12-23(22)29-24(21)25(30)18-7-10-20(11-8-18)33-16-6-4-3-5-14-27/h1-3,5-12,14,17,19,21,30,34H,4,13,15-16,18,20H2;7-12,17,19,27,31H,3-6,13-16,18H2,1-2H3;6-11,18,26,30H,2-5,12-17H2,1H3;7-12,17,25,29H,2-6,13-16H2,1H3
InChIKeyINWRYFUJAWCUPY-UHFFFAOYSA-N
MW2067.46 g/mol
LogP28.34
Rot. Bonds38

About benzyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

benzyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 158754451) has the molecular formula C112H125Cl7N10O13 and a molecular weight of 2067.46 g/mol. Its IUPAC name is benzyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID158754451
Molecular FormulaC112H125Cl7N10O13
Molecular Weight2067.46 g/mol
Exact Mass2062.72
IUPAC Namebenzyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCCl)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCCl)cc1.COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCCl)cc1.O=C(OCc1ccccc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2ccnc2)cc1
InChIInChI=1S/C31H29ClN4O3.C28H34Cl2N2O3.C27H32Cl2N2O4.C26H30Cl2N2O3/c32-24-9-12-28-27(19-24)26-13-16-36(31(37)39-20-22-5-2-1-3-6-22)30(29(26)34-28)23-7-10-25(11-8-23)38-18-4-15-35-17-14-33-21-35;1-19(2)18-35-28(33)32-15-13-23-24-17-21(30)9-12-25(24)31-26(23)27(32)20-7-10-22(11-8-20)34-16-6-4-3-5-14-29;1-33-16-17-35-27(32)31-14-12-22-23-18-20(29)8-11-24(23)30-25(22)26(31)19-6-9-21(10-7-19)34-15-5-3-2-4-13-28;1-2-32-26(31)30-15-13-21-22-17-19(28)9-12-23(22)29-24(21)25(30)18-7-10-20(11-8-18)33-16-6-4-3-5-14-27/h1-3,5-12,14,17,19,21,30,34H,4,13,15-16,18,20H2;7-12,17,19,27,31H,3-6,13-16,18H2,1-2H3;6-11,18,26,30H,2-5,12-17H2,1H3;7-12,17,25,29H,2-6,13-16H2,1H3
InChIKeyINWRYFUJAWCUPY-UHFFFAOYSA-N
XLogP28.34
TPSA245.29 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds38
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002067.46
LogP ≤ 528.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze benzyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate with MolForge

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Related Compounds

(4-Fluorophenyl) 6-chloro-1-[4-(2-imidazol-1-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 49832904
(4-Fluorophenyl) 6-chloro-1-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57887722
(4-Fluorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57887833
(4-Fluorophenyl) 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57887906
(4-Fluorophenyl) 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888173
(4-Fluorophenyl) 6-chloro-1-[4-[6-(3-imidazol-1-ylpropylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888211
2-Fluoroethyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888260
(4-Fluorophenyl) 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888346
(4-Fluorocyclohexa-2,4-dien-1-yl) 6-chloro-1-[4-[6-(3-imidazol-1-ylpropylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 117790554
(4-Fluorophenyl) 1-[4-(2-aminooxy-3-imidazol-1-ylpropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 117790555
6-Bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 158699997
(4-Chlorophenyl) 6-chloro-1-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 159239385

Frequently Asked Questions

What is the IUPAC name of benzyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of benzyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 158754451) is benzyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for benzyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for benzyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCCl)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCCl)cc1.COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCCl)cc1.O=C(OCc1ccccc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2ccnc2)cc1.
What is the InChIKey of benzyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is INWRYFUJAWCUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O3.C28H34Cl2N2O3.C27H32Cl2N2O4.C26H30Cl2N2O3/c32-24-9-12-28-27(19-24)26-13-16-36(31(37)39-20-22-5-2-1-3-6-22)30(29(26)34-28)23-7-10-25(11-8-23)38-18-4-15-35-17-14-33-21-35;1-19(2)18-35-28(33)32-15-13-23-24-17-21(30)9-12-25(24)31-26(23)27(32)20-7-10-22(11-8-20)34-16-6-4-3-5-14-29;1-33-16-17-35-27(32)31-14-12-22-23-18-20(29)8-11-24(23)30-25(22)26(31)19-6-9-21(10-7-19)34-15-5-3-2-4-13-28;1-2-32-26(31)30-15-13-21-22-17-19(28)9-12-23(22)29-24(21)25(30)18-7-10-20(11-8-18)33-16-6-4-3-5-14-27/h1-3,5-12,14,17,19,21,30,34H,4,13,15-16,18,20H2;7-12,17,19,27,31H,3-6,13-16,18H2,1-2H3;6-11,18,26,30H,2-5,12-17H2,1H3;7-12,17,25,29H,2-6,13-16H2,1H3.
What are the key properties of benzyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
benzyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2067.46 g/mol, XLogP of 28.34, 38 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 158754451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).