(4-chlorophenyl) 6-chloro-1-[4-(4-chlorobutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C77H79Cl5N6O13 — CID 160745481

IUPAC(4-chlorophenyl) 6-chloro-1-[4-(4-chlorobutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESC=COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCOCCOC)cc1.COCCOCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OC)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCl)cc1
InChIInChI=1S/C28H25Cl3N2O3.C25H27ClN2O5.C24H27ClN2O5/c29-14-1-2-16-35-21-8-3-18(4-9-21)27-26-23(24-17-20(31)7-12-25(24)32-26)13-15-33(27)28(34)36-22-10-5-19(30)6-11-22;1-3-32-25(29)28-11-10-20-21-16-18(26)6-9-22(21)27-23(20)24(28)17-4-7-19(8-5-17)33-15-14-31-13-12-30-2;1-29-11-12-31-13-14-32-18-6-3-16(4-7-18)23-22-19(9-10-27(23)24(28)30-2)20-15-17(25)5-8-21(20)26-22/h3-12,17,27,32H,1-2,13-16H2;3-9,16,24,27H,1,10-15H2,2H3;3-8,15,23,26H,9-14H2,1-2H3
InChIKeyRWDHJFIWHCWPCC-UHFFFAOYSA-N
MW1473.77 g/mol
LogP17.69
Rot. Bonds24

About (4-chlorophenyl) 6-chloro-1-[4-(4-chlorobutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 6-chloro-1-[4-(4-chlorobutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 160745481) has the molecular formula C77H79Cl5N6O13 and a molecular weight of 1473.77 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[4-(4-chlorobutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 6-chloro-1-[4-(4-chlorobutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID160745481
Molecular FormulaC77H79Cl5N6O13
Molecular Weight1473.77 g/mol
Exact Mass1470.41
IUPAC Name(4-chlorophenyl) 6-chloro-1-[4-(4-chlorobutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESC=COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCOCCOC)cc1.COCCOCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OC)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCl)cc1
InChIInChI=1S/C28H25Cl3N2O3.C25H27ClN2O5.C24H27ClN2O5/c29-14-1-2-16-35-21-8-3-18(4-9-21)27-26-23(24-17-20(31)7-12-25(24)32-26)13-15-33(27)28(34)36-22-10-5-19(30)6-11-22;1-3-32-25(29)28-11-10-20-21-16-18(26)6-9-22(21)27-23(20)24(28)17-4-7-19(8-5-17)33-15-14-31-13-12-30-2;1-29-11-12-31-13-14-32-18-6-3-16(4-7-18)23-22-19(9-10-27(23)24(28)30-2)20-15-17(25)5-8-21(20)26-22/h3-12,17,27,32H,1-2,13-16H2;3-9,16,24,27H,1,10-15H2,2H3;3-8,15,23,26H,9-14H2,1-2H3
InChIKeyRWDHJFIWHCWPCC-UHFFFAOYSA-N
XLogP17.69
TPSA200.60 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001473.77
LogP ≤ 517.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (4-chlorophenyl) 6-chloro-1-[4-(4-chlorobutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate with MolForge

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Related Compounds

2-chloroethyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 158259235
(4-chlorophenyl) (1S)-6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 89004620
(4-chlorophenyl) 6-chloro-1-[4-[4-(propan-2-ylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen
CID 158604351
(4-chlorophenyl) 6-chloro-1-[4-[2-(2-methoxyethoxy)-2-oxoethyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 91325648
(4-chlorophenyl) (1R)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67986221
(4-fluorophenyl) 6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 91395439
(4-chlorophenyl) 6-chloro-1-[4-[3-(4-methoxypiperidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 155000671
(2-chlorophenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-chlorobutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 160845348
lithium 6-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-methoxypropyl)azanide
CID 143312879
(4-propylphenyl) 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 91312624
(4-chlorophenyl) 6-chloro-1-[4-[3-(3-methyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67986203
(4-chlorophenyl) 1-[4-(4-acetamido-3-hydroxybutoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 77391939

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-(4-chlorobutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-(4-chlorobutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 160745481) is (4-chlorophenyl) 6-chloro-1-[4-(4-chlorobutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 6-chloro-1-[4-(4-chlorobutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-chlorophenyl) 6-chloro-1-[4-(4-chlorobutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is C=COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCOCCOC)cc1.COCCOCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OC)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCl)cc1.
What is the InChIKey of (4-chlorophenyl) 6-chloro-1-[4-(4-chlorobutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is RWDHJFIWHCWPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl3N2O3.C25H27ClN2O5.C24H27ClN2O5/c29-14-1-2-16-35-21-8-3-18(4-9-21)27-26-23(24-17-20(31)7-12-25(24)32-26)13-15-33(27)28(34)36-22-10-5-19(30)6-11-22;1-3-32-25(29)28-11-10-20-21-16-18(26)6-9-22(21)27-23(20)24(28)17-4-7-19(8-5-17)33-15-14-31-13-12-30-2;1-29-11-12-31-13-14-32-18-6-3-16(4-7-18)23-22-19(9-10-27(23)24(28)30-2)20-15-17(25)5-8-21(20)26-22/h3-12,17,27,32H,1-2,13-16H2;3-9,16,24,27H,1,10-15H2,2H3;3-8,15,23,26H,9-14H2,1-2H3.
What are the key properties of (4-chlorophenyl) 6-chloro-1-[4-(4-chlorobutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
(4-chlorophenyl) 6-chloro-1-[4-(4-chlorobutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1473.77 g/mol, XLogP of 17.69, 24 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 6-chloro-1-[4-(4-chlorobutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 160745481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).