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

C25H25ClN4O3S — CID 11225727

IUPACethyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCNc2nccs2)cc1
InChIInChI=1S/C25H25ClN4O3S/c1-2-32-25(31)30-12-9-19-20-15-17(26)5-8-21(20)29-22(19)23(30)16-3-6-18(7-4-16)33-13-10-27-24-28-11-14-34-24/h3-8,11,14-15,23,29H,2,9-10,12-13H2,1H3,(H,27,28)
InChIKeyWYYGORRSOFZNSS-UHFFFAOYSA-N
MW497.02 g/mol
LogP5.87
Rot. Bonds7

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

ethyl 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 11225727) has the molecular formula C25H25ClN4O3S and a molecular weight of 497.02 g/mol. Its IUPAC name is ethyl 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 Nameethyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID11225727
Molecular FormulaC25H25ClN4O3S
Molecular Weight497.02 g/mol
Exact Mass496.13
IUPAC Nameethyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCNc2nccs2)cc1
InChIInChI=1S/C25H25ClN4O3S/c1-2-32-25(31)30-12-9-19-20-15-17(26)5-8-21(20)29-22(19)23(30)16-3-6-18(7-4-16)33-13-10-27-24-28-11-14-34-24/h3-8,11,14-15,23,29H,2,9-10,12-13H2,1H3,(H,27,28)
InChIKeyWYYGORRSOFZNSS-UHFFFAOYSA-N
XLogP5.87
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.02
LogP ≤ 55.87
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 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 ethyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 11225727) is ethyl 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 ethyl 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 ethyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCNc2nccs2)cc1.
What is the InChIKey of ethyl 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 WYYGORRSOFZNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3S/c1-2-32-25(31)30-12-9-19-20-15-17(26)5-8-21(20)29-22(19)23(30)16-3-6-18(7-4-16)33-13-10-27-24-28-11-14-34-24/h3-8,11,14-15,23,29H,2,9-10,12-13H2,1H3,(H,27,28).
What are the key properties of ethyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
ethyl 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 497.02 g/mol, XLogP of 5.87, 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-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 11225727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).