2-methoxyethyl 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;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-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C90H111Cl3N12O11 — CID 159362591

IUPAC2-methoxyethyl 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;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-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCn2ccnc2)cc1.CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCn2cncn2)cc1.COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCNCCO)cc1
InChIInChI=1S/C31H37ClN4O3.C30H36ClN5O3.C29H38ClN3O5/c1-22(2)20-39-31(37)36-16-13-26-27-19-24(32)9-12-28(27)34-29(26)30(36)23-7-10-25(11-8-23)38-18-6-4-3-5-15-35-17-14-33-21-35;1-21(2)18-39-30(37)36-15-13-25-26-17-23(31)9-12-27(26)34-28(25)29(36)22-7-10-24(11-8-22)38-16-6-4-3-5-14-35-20-32-19-33-35;1-36-18-19-38-29(35)33-15-12-24-25-20-22(30)8-11-26(25)32-27(24)28(33)21-6-9-23(10-7-21)37-17-5-3-2-4-13-31-14-16-34/h7-12,14,17,19,21-22,30,34H,3-6,13,15-16,18,20H2,1-2H3;7-12,17,19-21,29,34H,3-6,13-16,18H2,1-2H3;6-11,20,28,31-32,34H,2-5,12-19H2,1H3
InChIKeyLISNTAIWIKFDCY-UHFFFAOYSA-N
MW1643.31 g/mol
LogP19.26
Rot. Bonds36

About 2-methoxyethyl 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;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-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

2-methoxyethyl 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;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-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 159362591) has the molecular formula C90H111Cl3N12O11 and a molecular weight of 1643.31 g/mol. Its IUPAC name is 2-methoxyethyl 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;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-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;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-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID159362591
Molecular FormulaC90H111Cl3N12O11
Molecular Weight1643.31 g/mol
Exact Mass1640.76
IUPAC Name2-methoxyethyl 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;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-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCn2ccnc2)cc1.CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCn2cncn2)cc1.COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCNCCO)cc1
InChIInChI=1S/C31H37ClN4O3.C30H36ClN5O3.C29H38ClN3O5/c1-22(2)20-39-31(37)36-16-13-26-27-19-24(32)9-12-28(27)34-29(26)30(36)23-7-10-25(11-8-23)38-18-6-4-3-5-15-35-17-14-33-21-35;1-21(2)18-39-30(37)36-15-13-25-26-17-23(31)9-12-27(26)34-28(25)29(36)22-7-10-24(11-8-22)38-16-6-4-3-5-14-35-20-32-19-33-35;1-36-18-19-38-29(35)33-15-12-24-25-20-22(30)8-11-26(25)32-27(24)28(33)21-6-9-23(10-7-21)37-17-5-3-2-4-13-31-14-16-34/h7-12,14,17,19,21-22,30,34H,3-6,13,15-16,18,20H2,1-2H3;7-12,17,19-21,29,34H,3-6,13-16,18H2,1-2H3;6-11,20,28,31-32,34H,2-5,12-19H2,1H3
InChIKeyLISNTAIWIKFDCY-UHFFFAOYSA-N
XLogP19.26
TPSA253.70 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds36
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001643.31
LogP ≤ 519.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;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-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;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-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of 2-methoxyethyl 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;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-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 159362591) is 2-methoxyethyl 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;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-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for 2-methoxyethyl 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;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-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for 2-methoxyethyl 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;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-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCn2ccnc2)cc1.CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCn2cncn2)cc1.COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCNCCO)cc1.
What is the InChIKey of 2-methoxyethyl 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;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-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is LISNTAIWIKFDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O3.C30H36ClN5O3.C29H38ClN3O5/c1-22(2)20-39-31(37)36-16-13-26-27-19-24(32)9-12-28(27)34-29(26)30(36)23-7-10-25(11-8-23)38-18-6-4-3-5-15-35-17-14-33-21-35;1-21(2)18-39-30(37)36-15-13-25-26-17-23(31)9-12-27(26)34-28(25)29(36)22-7-10-24(11-8-22)38-16-6-4-3-5-14-35-20-32-19-33-35;1-36-18-19-38-29(35)33-15-12-24-25-20-22(30)8-11-26(25)32-27(24)28(33)21-6-9-23(10-7-21)37-17-5-3-2-4-13-31-14-16-34/h7-12,14,17,19,21-22,30,34H,3-6,13,15-16,18,20H2,1-2H3;7-12,17,19-21,29,34H,3-6,13-16,18H2,1-2H3;6-11,20,28,31-32,34H,2-5,12-19H2,1H3.
What are the key properties of 2-methoxyethyl 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;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-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
2-methoxyethyl 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;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-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1643.31 g/mol, XLogP of 19.26, 36 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;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-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 159362591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).