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

C75H83Cl4FN6O15 — CID 158259235

IUPAC2-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
SMILESC=COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCOCCOC)cc1.COCCOCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCCCl)cc1.COCCOCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCCF)cc1
InChIInChI=1S/C25H28Cl2N2O5.C25H28ClFN2O5.C25H27ClN2O5/c1-31-12-13-32-14-15-33-19-5-2-17(3-6-19)24-23-20(8-10-29(24)25(30)34-11-9-26)21-16-18(27)4-7-22(21)28-23;1-31-12-13-32-14-15-33-19-5-2-17(3-6-19)24-23-20(8-10-29(24)25(30)34-11-9-27)21-16-18(26)4-7-22(21)28-23;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/h2*2-7,16,24,28H,8-15H2,1H3;3-9,16,24,27H,1,10-15H2,2H3
InChIKeyGHRDHDLTPPDJMF-UHFFFAOYSA-N
MW1469.33 g/mol
LogP15.19
Rot. Bonds29

About 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

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 (PubChem CID 158259235) has the molecular formula C75H83Cl4FN6O15 and a molecular weight of 1469.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158259235
Molecular FormulaC75H83Cl4FN6O15
Molecular Weight1469.33 g/mol
Exact Mass1466.47
IUPAC Name2-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
SMILESC=COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCOCCOC)cc1.COCCOCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCCCl)cc1.COCCOCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCCF)cc1
InChIInChI=1S/C25H28Cl2N2O5.C25H28ClFN2O5.C25H27ClN2O5/c1-31-12-13-32-14-15-33-19-5-2-17(3-6-19)24-23-20(8-10-29(24)25(30)34-11-9-26)21-16-18(27)4-7-22(21)28-23;1-31-12-13-32-14-15-33-19-5-2-17(3-6-19)24-23-20(8-10-29(24)25(30)34-11-9-27)21-16-18(26)4-7-22(21)28-23;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/h2*2-7,16,24,28H,8-15H2,1H3;3-9,16,24,27H,1,10-15H2,2H3
InChIKeyGHRDHDLTPPDJMF-UHFFFAOYSA-N
XLogP15.19
TPSA219.06 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001469.33
LogP ≤ 515.19
H-Bond Donors ≤ 53
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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
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
2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11237728
[4-[6-chloro-2-(2-chloroethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-hydroxyazanium
CID 143535953
butyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 143312855
cyclopropylmethyl 6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 91015514
(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-[2-(2-methoxyethoxy)-2-oxoethyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 91325648
[3-amino-1-[2-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]pyrazol-4-yl]-methyl-oxoazanium
CID 155624395
(4-fluorophenyl) 6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 91395439
2-methoxyethyl 1-[4-[2-[[(E)-3-amino-2-cyano-3-iminoprop-1-enyl]amino]ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 155000658
ethyl 6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 77457789

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCOCCOC)cc1.COCCOCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCCCl)cc1.COCCOCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCCF)cc1.
What is the InChIKey of 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?
The InChIKey is GHRDHDLTPPDJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N2O5.C25H28ClFN2O5.C25H27ClN2O5/c1-31-12-13-32-14-15-33-19-5-2-17(3-6-19)24-23-20(8-10-29(24)25(30)34-11-9-26)21-16-18(27)4-7-22(21)28-23;1-31-12-13-32-14-15-33-19-5-2-17(3-6-19)24-23-20(8-10-29(24)25(30)34-11-9-27)21-16-18(26)4-7-22(21)28-23;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/h2*2-7,16,24,28H,8-15H2,1H3;3-9,16,24,27H,1,10-15H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 1469.33 g/mol, XLogP of 15.19, 29 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158259235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).