2-methoxyethyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C26H27ClN4O4S — CID 11409912

IUPAC2-methoxyethyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCNc2nccs2)cc1
InChIInChI=1S/C26H27ClN4O4S/c1-33-13-14-35-26(32)31-11-8-20-21-16-18(27)4-7-22(21)30-23(20)24(31)17-2-5-19(6-3-17)34-12-9-28-25-29-10-15-36-25/h2-7,10,15-16,24,30H,8-9,11-14H2,1H3,(H,28,29)
InChIKeySKLKCBRXTBRVKS-UHFFFAOYSA-N
MW527.05 g/mol
LogP5.50
Rot. Bonds9

About 2-methoxyethyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

2-methoxyethyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 11409912) has the molecular formula C26H27ClN4O4S and a molecular weight of 527.05 g/mol. Its IUPAC name is 2-methoxyethyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID11409912
Molecular FormulaC26H27ClN4O4S
Molecular Weight527.05 g/mol
Exact Mass526.14
IUPAC Name2-methoxyethyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCNc2nccs2)cc1
InChIInChI=1S/C26H27ClN4O4S/c1-33-13-14-35-26(32)31-11-8-20-21-16-18(27)4-7-22(21)30-23(20)24(31)17-2-5-19(6-3-17)34-12-9-28-25-29-10-15-36-25/h2-7,10,15-16,24,30H,8-9,11-14H2,1H3,(H,28,29)
InChIKeySKLKCBRXTBRVKS-UHFFFAOYSA-N
XLogP5.50
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.05
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of 2-methoxyethyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 11409912) is 2-methoxyethyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for 2-methoxyethyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for 2-methoxyethyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCNc2nccs2)cc1.
What is the InChIKey of 2-methoxyethyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is SKLKCBRXTBRVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4S/c1-33-13-14-35-26(32)31-11-8-20-21-16-18(27)4-7-22(21)30-23(20)24(31)17-2-5-19(6-3-17)34-12-9-28-25-29-10-15-36-25/h2-7,10,15-16,24,30H,8-9,11-14H2,1H3,(H,28,29).
What are the key properties of 2-methoxyethyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
2-methoxyethyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 527.05 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 11409912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).