2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C86H99Cl3N14O12 — CID 160643947

IUPAC2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCNCCCn2ccnc2)cc1.COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCn2ccnc2)cc1.COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCn2cncn2)cc1
InChIInChI=1S/C31H38ClN5O4.C28H31ClN4O4.C27H30ClN5O4/c1-39-19-20-41-31(38)37-16-11-26-27-21-24(32)7-10-28(27)35-29(26)30(37)23-5-8-25(9-6-23)40-18-3-2-12-33-13-4-15-36-17-14-34-22-36;1-35-16-17-37-28(34)33-13-10-23-24-18-21(29)6-9-25(24)31-26(23)27(33)20-4-7-22(8-5-20)36-15-3-2-12-32-14-11-30-19-32;1-35-14-15-37-27(34)33-12-10-22-23-16-20(28)6-9-24(23)31-25(22)26(33)19-4-7-21(8-5-19)36-13-3-2-11-32-18-29-17-30-32/h5-10,14,17,21-22,30,33,35H,2-4,11-13,15-16,18-20H2,1H3;4-9,11,14,18-19,27,31H,2-3,10,12-13,15-17H2,1H3;4-9,16-18,26,31H,2-3,10-15H2,1H3
InChIKeyRJNPLZPGAWFIQY-UHFFFAOYSA-N
MW1627.18 g/mol
LogP16.20
Rot. Bonds34

About 2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 160643947) has the molecular formula C86H99Cl3N14O12 and a molecular weight of 1627.18 g/mol. Its IUPAC name is 2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID160643947
Molecular FormulaC86H99Cl3N14O12
Molecular Weight1627.18 g/mol
Exact Mass1624.66
IUPAC Name2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCNCCCn2ccnc2)cc1.COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCn2ccnc2)cc1.COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCn2cncn2)cc1
InChIInChI=1S/C31H38ClN5O4.C28H31ClN4O4.C27H30ClN5O4/c1-39-19-20-41-31(38)37-16-11-26-27-21-24(32)7-10-28(27)35-29(26)30(37)23-5-8-25(9-6-23)40-18-3-2-12-33-13-4-15-36-17-14-34-22-36;1-35-16-17-37-28(34)33-13-10-23-24-18-21(29)6-9-25(24)31-26(23)27(33)20-4-7-22(8-5-20)36-15-3-2-12-32-14-11-30-19-32;1-35-14-15-37-27(34)33-12-10-22-23-16-20(28)6-9-24(23)31-25(22)26(33)19-4-7-21(8-5-19)36-13-3-2-11-32-18-29-17-30-32/h5-10,14,17,21-22,30,33,35H,2-4,11-13,15-16,18-20H2,1H3;4-9,11,14,18-19,27,31H,2-3,10,12-13,15-17H2,1H3;4-9,16-18,26,31H,2-3,10-15H2,1H3
InChIKeyRJNPLZPGAWFIQY-UHFFFAOYSA-N
XLogP16.20
TPSA269.75 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001627.18
LogP ≤ 516.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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'}

Analyze 2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate with MolForge

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Related Compounds

[1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]chloranium
CID 143535856
2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 159078330
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
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
[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-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 160641959
(4-fluorophenyl) 6-methyl-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 88995445
but-2-ynyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-enyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 160986164
butyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 143312855
(4-chlorophenyl) (1R)-6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67986045
(4-chlorophenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 162032247
[6-chloro-1-[4-methoxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol
CID 91010574

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of 2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 160643947) is 2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for 2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for 2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCNCCCn2ccnc2)cc1.COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCn2ccnc2)cc1.COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCn2cncn2)cc1.
What is the InChIKey of 2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is RJNPLZPGAWFIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN5O4.C28H31ClN4O4.C27H30ClN5O4/c1-39-19-20-41-31(38)37-16-11-26-27-21-24(32)7-10-28(27)35-29(26)30(37)23-5-8-25(9-6-23)40-18-3-2-12-33-13-4-15-36-17-14-34-22-36;1-35-16-17-37-28(34)33-13-10-23-24-18-21(29)6-9-25(24)31-26(23)27(33)20-4-7-22(8-5-20)36-15-3-2-12-32-14-11-30-19-32;1-35-14-15-37-27(34)33-12-10-22-23-16-20(28)6-9-24(23)31-25(22)26(33)19-4-7-21(8-5-19)36-13-3-2-11-32-18-29-17-30-32/h5-10,14,17,21-22,30,33,35H,2-4,11-13,15-16,18-20H2,1H3;4-9,11,14,18-19,27,31H,2-3,10,12-13,15-17H2,1H3;4-9,16-18,26,31H,2-3,10-15H2,1H3.
What are the key properties of 2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1627.18 g/mol, XLogP of 16.20, 34 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 160643947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).