tert-butyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(1,2,4-triazol-4-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C81H90Cl3N15O9 — CID 159348375

IUPACtert-butyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(1,2,4-triazol-4-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2ccnn2)cc1.CC(C)(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2cnnc2)cc1.CC(C)(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2nccn2)cc1
InChIInChI=1S/3C27H30ClN5O3/c1-27(2,3)36-26(34)32-15-11-21-22-17-19(28)7-10-23(22)31-24(21)25(32)18-5-8-20(9-6-18)35-16-4-14-33-29-12-13-30-33;1-27(2,3)36-26(34)33-14-11-21-22-17-19(28)7-10-23(22)30-24(21)25(33)18-5-8-20(9-6-18)35-16-4-13-32-15-12-29-31-32;1-27(2,3)36-26(34)33-13-11-21-22-15-19(28)7-10-23(22)31-24(21)25(33)18-5-8-20(9-6-18)35-14-4-12-32-16-29-30-17-32/h5-10,12-13,17,25,31H,4,11,14-16H2,1-3H3;5-10,12,15,17,25,30H,4,11,13-14,16H2,1-3H3;5-10,15-17,25,31H,4,11-14H2,1-3H3
InChIKeyLHAAYUKTQPGFHA-UHFFFAOYSA-N
MW1524.07 g/mol
LogP17.29
Rot. Bonds18

About tert-butyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(1,2,4-triazol-4-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

tert-butyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(1,2,4-triazol-4-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 159348375) has the molecular formula C81H90Cl3N15O9 and a molecular weight of 1524.07 g/mol. Its IUPAC name is tert-butyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(1,2,4-triazol-4-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(1,2,4-triazol-4-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID159348375
Molecular FormulaC81H90Cl3N15O9
Molecular Weight1524.07 g/mol
Exact Mass1521.61
IUPAC Nametert-butyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(1,2,4-triazol-4-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2ccnn2)cc1.CC(C)(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2cnnc2)cc1.CC(C)(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2nccn2)cc1
InChIInChI=1S/3C27H30ClN5O3/c1-27(2,3)36-26(34)32-15-11-21-22-17-19(28)7-10-23(22)31-24(21)25(32)18-5-8-20(9-6-18)35-16-4-14-33-29-12-13-30-33;1-27(2,3)36-26(34)33-14-11-21-22-17-19(28)7-10-23(22)30-24(21)25(33)18-5-8-20(9-6-18)35-16-4-13-32-15-12-29-31-32;1-27(2,3)36-26(34)33-13-11-21-22-15-19(28)7-10-23(22)31-24(21)25(33)18-5-8-20(9-6-18)35-14-4-12-32-16-29-30-17-32/h5-10,12-13,17,25,31H,4,11,14-16H2,1-3H3;5-10,12,15,17,25,30H,4,11,13-14,16H2,1-3H3;5-10,15-17,25,31H,4,11-14H2,1-3H3
InChIKeyLHAAYUKTQPGFHA-UHFFFAOYSA-N
XLogP17.29
TPSA255.81 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001524.07
LogP ≤ 517.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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 tert-butyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(1,2,4-triazol-4-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(triazol-2-yl)propoxy]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 tert-butyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(1,2,4-triazol-4-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(1,2,4-triazol-4-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 159348375) is tert-butyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(1,2,4-triazol-4-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(1,2,4-triazol-4-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(1,2,4-triazol-4-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2ccnn2)cc1.CC(C)(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2cnnc2)cc1.CC(C)(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2nccn2)cc1.
What is the InChIKey of tert-butyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(1,2,4-triazol-4-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is LHAAYUKTQPGFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C27H30ClN5O3/c1-27(2,3)36-26(34)32-15-11-21-22-17-19(28)7-10-23(22)31-24(21)25(32)18-5-8-20(9-6-18)35-16-4-14-33-29-12-13-30-33;1-27(2,3)36-26(34)33-14-11-21-22-17-19(28)7-10-23(22)30-24(21)25(33)18-5-8-20(9-6-18)35-16-4-13-32-15-12-29-31-32;1-27(2,3)36-26(34)33-13-11-21-22-15-19(28)7-10-23(22)31-24(21)25(33)18-5-8-20(9-6-18)35-14-4-12-32-16-29-30-17-32/h5-10,12-13,17,25,31H,4,11,14-16H2,1-3H3;5-10,12,15,17,25,30H,4,11,13-14,16H2,1-3H3;5-10,15-17,25,31H,4,11-14H2,1-3H3.
What are the key properties of tert-butyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(1,2,4-triazol-4-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
tert-butyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(1,2,4-triazol-4-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1524.07 g/mol, XLogP of 17.29, 18 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(1,2,4-triazol-4-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 159348375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).