methyl 6-amino-2-[[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate

C32H33F3N4O4 — CID 11758199

IUPACmethyl 6-amino-2-[[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate
SMILESCOC(=O)C(CCCCN)NC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)N1
InChIInChI=1S/C32H33F3N4O4/c1-42-31(41)26(8-4-5-17-36)39-30(40)27-18-24-23-6-2-3-7-25(23)37-29(24)28(38-27)19-9-13-21(14-10-19)43-22-15-11-20(12-16-22)32(33,34)35/h2-3,6-7,9-16,26-28,37-38H,4-5,8,17-18,36H2,1H3,(H,39,40)
InChIKeyPCVQPLNJEWSKIF-UHFFFAOYSA-N
MW594.63 g/mol
LogP5.37
Rot. Bonds10

About methyl 6-amino-2-[[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate

methyl 6-amino-2-[[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate (PubChem CID 11758199) has the molecular formula C32H33F3N4O4 and a molecular weight of 594.63 g/mol. Its IUPAC name is methyl 6-amino-2-[[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-amino-2-[[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate
PubChem CID11758199
Molecular FormulaC32H33F3N4O4
Molecular Weight594.63 g/mol
Exact Mass594.25
IUPAC Namemethyl 6-amino-2-[[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate
SMILESCOC(=O)C(CCCCN)NC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)N1
InChIInChI=1S/C32H33F3N4O4/c1-42-31(41)26(8-4-5-17-36)39-30(40)27-18-24-23-6-2-3-7-25(23)37-29(24)28(38-27)19-9-13-21(14-10-19)43-22-15-11-20(12-16-22)32(33,34)35/h2-3,6-7,9-16,26-28,37-38H,4-5,8,17-18,36H2,1H3,(H,39,40)
InChIKeyPCVQPLNJEWSKIF-UHFFFAOYSA-N
XLogP5.37
TPSA118.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.63
LogP ≤ 55.37
H-Bond Donors ≤ 54
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 methyl 6-amino-2-[[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate?
The IUPAC name of methyl 6-amino-2-[[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate (CID 11758199) is methyl 6-amino-2-[[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate.
What is the SMILES notation for methyl 6-amino-2-[[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate?
The canonical SMILES for methyl 6-amino-2-[[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate is COC(=O)C(CCCCN)NC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)N1.
What is the InChIKey of methyl 6-amino-2-[[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate?
The InChIKey is PCVQPLNJEWSKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O4/c1-42-31(41)26(8-4-5-17-36)39-30(40)27-18-24-23-6-2-3-7-25(23)37-29(24)28(38-27)19-9-13-21(14-10-19)43-22-15-11-20(12-16-22)32(33,34)35/h2-3,6-7,9-16,26-28,37-38H,4-5,8,17-18,36H2,1H3,(H,39,40).
What are the key properties of methyl 6-amino-2-[[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate?
methyl 6-amino-2-[[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate has a molecular weight of 594.63 g/mol, XLogP of 5.37, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-[[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate is sourced from PubChem (CID 11758199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).