(4-fluorophenyl) (1S)-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

C30H26ClFN4O3S — CID 59405556

IUPAC(4-fluorophenyl) (1S)-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
SMILESCc1cnc(NCCOc2ccc([C@H]3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(F)cc3)cc2)s1
InChIInChI=1S/C30H26ClFN4O3S/c1-18-17-34-29(40-18)33-13-15-38-22-7-2-19(3-8-22)28-27-24(25-16-20(31)4-11-26(25)35-27)12-14-36(28)30(37)39-23-9-5-21(32)6-10-23/h2-11,16-17,28,35H,12-15H2,1H3,(H,33,34)/t28-/m0/s1
InChIKeyBYGDKDOAGJMURK-NDEPHWFRSA-N
MW577.08 g/mol
LogP7.36
Rot. Bonds7

About (4-fluorophenyl) (1S)-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

(4-fluorophenyl) (1S)-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 59405556) has the molecular formula C30H26ClFN4O3S and a molecular weight of 577.08 g/mol. Its IUPAC name is (4-fluorophenyl) (1S)-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 Name(4-fluorophenyl) (1S)-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 CID59405556
Molecular FormulaC30H26ClFN4O3S
Molecular Weight577.08 g/mol
Exact Mass576.14
IUPAC Name(4-fluorophenyl) (1S)-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
SMILESCc1cnc(NCCOc2ccc([C@H]3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(F)cc3)cc2)s1
InChIInChI=1S/C30H26ClFN4O3S/c1-18-17-34-29(40-18)33-13-15-38-22-7-2-19(3-8-22)28-27-24(25-16-20(31)4-11-26(25)35-27)12-14-36(28)30(37)39-23-9-5-21(32)6-10-23/h2-11,16-17,28,35H,12-15H2,1H3,(H,33,34)/t28-/m0/s1
InChIKeyBYGDKDOAGJMURK-NDEPHWFRSA-N
XLogP7.36
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.08
LogP ≤ 57.36
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 (4-fluorophenyl) (1S)-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 (4-fluorophenyl) (1S)-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 (4-fluorophenyl) (1S)-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 59405556) is (4-fluorophenyl) (1S)-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 (4-fluorophenyl) (1S)-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 (4-fluorophenyl) (1S)-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 Cc1cnc(NCCOc2ccc([C@H]3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(F)cc3)cc2)s1.
What is the InChIKey of (4-fluorophenyl) (1S)-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 BYGDKDOAGJMURK-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H26ClFN4O3S/c1-18-17-34-29(40-18)33-13-15-38-22-7-2-19(3-8-22)28-27-24(25-16-20(31)4-11-26(25)35-27)12-14-36(28)30(37)39-23-9-5-21(32)6-10-23/h2-11,16-17,28,35H,12-15H2,1H3,(H,33,34)/t28-/m0/s1.
What are the key properties of (4-fluorophenyl) (1S)-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?
(4-fluorophenyl) (1S)-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 577.08 g/mol, XLogP of 7.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) (1S)-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 59405556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).