ethyl 6-chloro-1-[4-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C26H27ClN4O3S — CID 11249229

IUPACethyl 6-chloro-1-[4-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCNc2ncc(C)s2)cc1
InChIInChI=1S/C26H27ClN4O3S/c1-3-33-26(32)31-12-10-20-21-14-18(27)6-9-22(21)30-23(20)24(31)17-4-7-19(8-5-17)34-13-11-28-25-29-15-16(2)35-25/h4-9,14-15,24,30H,3,10-13H2,1-2H3,(H,28,29)
InChIKeyIGTCWZXYEHLYDW-UHFFFAOYSA-N
MW511.05 g/mol
LogP6.18
Rot. Bonds7

About ethyl 6-chloro-1-[4-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

ethyl 6-chloro-1-[4-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 11249229) has the molecular formula C26H27ClN4O3S and a molecular weight of 511.05 g/mol. Its IUPAC name is ethyl 6-chloro-1-[4-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-1-[4-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID11249229
Molecular FormulaC26H27ClN4O3S
Molecular Weight511.05 g/mol
Exact Mass510.15
IUPAC Nameethyl 6-chloro-1-[4-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCNc2ncc(C)s2)cc1
InChIInChI=1S/C26H27ClN4O3S/c1-3-33-26(32)31-12-10-20-21-14-18(27)6-9-22(21)30-23(20)24(31)17-4-7-19(8-5-17)34-13-11-28-25-29-15-16(2)35-25/h4-9,14-15,24,30H,3,10-13H2,1-2H3,(H,28,29)
InChIKeyIGTCWZXYEHLYDW-UHFFFAOYSA-N
XLogP6.18
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.05
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-chloro-1-[4-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxy]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 ethyl 6-chloro-1-[4-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-1-[4-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 11249229) is ethyl 6-chloro-1-[4-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-1-[4-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-1-[4-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCNc2ncc(C)s2)cc1.
What is the InChIKey of ethyl 6-chloro-1-[4-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is IGTCWZXYEHLYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3S/c1-3-33-26(32)31-12-10-20-21-14-18(27)6-9-22(21)30-23(20)24(31)17-4-7-19(8-5-17)34-13-11-28-25-29-15-16(2)35-25/h4-9,14-15,24,30H,3,10-13H2,1-2H3,(H,28,29).
What are the key properties of ethyl 6-chloro-1-[4-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
ethyl 6-chloro-1-[4-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 511.05 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-1-[4-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 11249229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).