ethyl 6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C26H28ClN5O4 — CID 77457729

IUPACethyl 6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCC(O)Cn2cncn2)cc1
InChIInChI=1S/C26H28ClN5O4/c1-2-35-26(34)32-11-9-21-22-13-18(27)5-8-23(22)30-24(21)25(32)17-3-6-20(7-4-17)36-12-10-19(33)14-31-16-28-15-29-31/h3-8,13,15-16,19,25,30,33H,2,9-12,14H2,1H3
InChIKeyZNIQAVOWNHHUQL-UHFFFAOYSA-N
MW509.99 g/mol
LogP4.35
Rot. Bonds8

About ethyl 6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

ethyl 6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 77457729) has the molecular formula C26H28ClN5O4 and a molecular weight of 509.99 g/mol. Its IUPAC name is ethyl 6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID77457729
Molecular FormulaC26H28ClN5O4
Molecular Weight509.99 g/mol
Exact Mass509.18
IUPAC Nameethyl 6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCC(O)Cn2cncn2)cc1
InChIInChI=1S/C26H28ClN5O4/c1-2-35-26(34)32-11-9-21-22-13-18(27)5-8-23(22)30-24(21)25(32)17-3-6-20(7-4-17)36-12-10-19(33)14-31-16-28-15-29-31/h3-8,13,15-16,19,25,30,33H,2,9-12,14H2,1H3
InChIKeyZNIQAVOWNHHUQL-UHFFFAOYSA-N
XLogP4.35
TPSA105.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.99
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxyphenyl)-2-(1H-1,2,4-triazol-1-ylacetyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16191945
Pyrimidin-5-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 171358840
(4-Fluorophenyl) 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 49822165
(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-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 49832906
(4-Fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 49833810
(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-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57887854
(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-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888096
(4-Fluorophenyl) 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888173

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 77457729) is ethyl 6-chloro-1-[4-[3-hydroxy-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 ethyl 6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCC(O)Cn2cncn2)cc1.
What is the InChIKey of ethyl 6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is ZNIQAVOWNHHUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O4/c1-2-35-26(34)32-11-9-21-22-13-18(27)5-8-23(22)30-24(21)25(32)17-3-6-20(7-4-17)36-12-10-19(33)14-31-16-28-15-29-31/h3-8,13,15-16,19,25,30,33H,2,9-12,14H2,1H3.
What are the key properties of ethyl 6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
ethyl 6-chloro-1-[4-[3-hydroxy-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 509.99 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-1-[4-[3-hydroxy-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 77457729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).