ethyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C91H114Cl3N11O9 — CID 159728652

IUPACethyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCN2CCCCC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCN2CCN(C)CC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCn2ccnc2)cc1
InChIInChI=1S/C31H41ClN4O3.C31H40ClN3O3.C29H33ClN4O3/c1-3-38-31(37)36-16-14-26-27-22-24(32)10-13-28(27)33-29(26)30(36)23-8-11-25(12-9-23)39-21-7-5-4-6-15-35-19-17-34(2)18-20-35;1-2-37-31(36)35-20-16-26-27-22-24(32)12-15-28(27)33-29(26)30(35)23-10-13-25(14-11-23)38-21-9-4-3-6-17-34-18-7-5-8-19-34;1-2-36-29(35)34-16-13-24-25-19-22(30)9-12-26(25)32-27(24)28(34)21-7-10-23(11-8-21)37-18-6-4-3-5-15-33-17-14-31-20-33/h8-13,22,30,33H,3-7,14-21H2,1-2H3;10-15,22,30,33H,2-9,16-21H2,1H3;7-12,14,17,19-20,28,32H,2-6,13,15-16,18H2,1H3
InChIKeyNAYMQRDHJMHLJJ-UHFFFAOYSA-N
MW1612.34 g/mol
LogP20.22
Rot. Bonds30

About ethyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

ethyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 159728652) has the molecular formula C91H114Cl3N11O9 and a molecular weight of 1612.34 g/mol. Its IUPAC name is ethyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID159728652
Molecular FormulaC91H114Cl3N11O9
Molecular Weight1612.34 g/mol
Exact Mass1609.79
IUPAC Nameethyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCN2CCCCC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCN2CCN(C)CC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCn2ccnc2)cc1
InChIInChI=1S/C31H41ClN4O3.C31H40ClN3O3.C29H33ClN4O3/c1-3-38-31(37)36-16-14-26-27-22-24(32)10-13-28(27)33-29(26)30(36)23-8-11-25(12-9-23)39-21-7-5-4-6-15-35-19-17-34(2)18-20-35;1-2-37-31(36)35-20-16-26-27-22-24(32)12-15-28(27)33-29(26)30(35)23-10-13-25(14-11-23)38-21-9-4-3-6-17-34-18-7-5-8-19-34;1-2-36-29(35)34-16-13-24-25-19-22(30)9-12-26(25)32-27(24)28(34)21-7-10-23(11-8-21)37-18-6-4-3-5-15-33-17-14-31-20-33/h8-13,22,30,33H,3-7,14-21H2,1-2H3;10-15,22,30,33H,2-9,16-21H2,1H3;7-12,14,17,19-20,28,32H,2-6,13,15-16,18H2,1H3
InChIKeyNAYMQRDHJMHLJJ-UHFFFAOYSA-N
XLogP20.22
TPSA191.22 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001612.34
LogP ≤ 520.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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 ethyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)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-Fluorophenyl) 6-chloro-1-[3-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67986061
(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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 159728652) is ethyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCN2CCCCC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCN2CCN(C)CC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCn2ccnc2)cc1.
What is the InChIKey of ethyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is NAYMQRDHJMHLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN4O3.C31H40ClN3O3.C29H33ClN4O3/c1-3-38-31(37)36-16-14-26-27-22-24(32)10-13-28(27)33-29(26)30(36)23-8-11-25(12-9-23)39-21-7-5-4-6-15-35-19-17-34(2)18-20-35;1-2-37-31(36)35-20-16-26-27-22-24(32)12-15-28(27)33-29(26)30(35)23-10-13-25(14-11-23)38-21-9-4-3-6-17-34-18-7-5-8-19-34;1-2-36-29(35)34-16-13-24-25-19-22(30)9-12-26(25)32-27(24)28(34)21-7-10-23(11-8-21)37-18-6-4-3-5-15-33-17-14-31-20-33/h8-13,22,30,33H,3-7,14-21H2,1-2H3;10-15,22,30,33H,2-9,16-21H2,1H3;7-12,14,17,19-20,28,32H,2-6,13,15-16,18H2,1H3.
What are the key properties of ethyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
ethyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1612.34 g/mol, XLogP of 20.22, 30 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 159728652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).