2-methylpropyl 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

C28H31ClN4O3S — CID 11272667

IUPAC2-methylpropyl 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(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)OCC(C)C)cc2)s1
InChIInChI=1S/C28H31ClN4O3S/c1-17(2)16-36-28(34)33-12-10-22-23-14-20(29)6-9-24(23)32-25(22)26(33)19-4-7-21(8-5-19)35-13-11-30-27-31-15-18(3)37-27/h4-9,14-15,17,26,32H,10-13,16H2,1-3H3,(H,30,31)
InChIKeyCKICGUBDYSZWLQ-UHFFFAOYSA-N
MW539.10 g/mol
LogP6.82
Rot. Bonds8

About 2-methylpropyl 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

2-methylpropyl 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 11272667) has the molecular formula C28H31ClN4O3S and a molecular weight of 539.10 g/mol. Its IUPAC name is 2-methylpropyl 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 Name2-methylpropyl 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 CID11272667
Molecular FormulaC28H31ClN4O3S
Molecular Weight539.10 g/mol
Exact Mass538.18
IUPAC Name2-methylpropyl 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(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)OCC(C)C)cc2)s1
InChIInChI=1S/C28H31ClN4O3S/c1-17(2)16-36-28(34)33-12-10-22-23-14-20(29)6-9-24(23)32-25(22)26(33)19-4-7-21(8-5-19)35-13-11-30-27-31-15-18(3)37-27/h4-9,14-15,17,26,32H,10-13,16H2,1-3H3,(H,30,31)
InChIKeyCKICGUBDYSZWLQ-UHFFFAOYSA-N
XLogP6.82
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.10
LogP ≤ 56.82
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 2-methylpropyl 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 2-methylpropyl 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 11272667) is 2-methylpropyl 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 2-methylpropyl 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 2-methylpropyl 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(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)OCC(C)C)cc2)s1.
What is the InChIKey of 2-methylpropyl 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 CKICGUBDYSZWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O3S/c1-17(2)16-36-28(34)33-12-10-22-23-14-20(29)6-9-24(23)32-25(22)26(33)19-4-7-21(8-5-19)35-13-11-30-27-31-15-18(3)37-27/h4-9,14-15,17,26,32H,10-13,16H2,1-3H3,(H,30,31).
What are the key properties of 2-methylpropyl 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?
2-methylpropyl 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 539.10 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 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 11272667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).