methyl 7-[[5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl]amino]heptanoate

C26H30FN3O3 — CID 175147693

IUPACmethyl 7-[[5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl]amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)N1CCc2c(c3ccccc3n2-c2ccc(F)cc2)C1
InChIInChI=1S/C26H30FN3O3/c1-33-25(31)10-4-2-3-7-16-28-26(32)29-17-15-24-22(18-29)21-8-5-6-9-23(21)30(24)20-13-11-19(27)12-14-20/h5-6,8-9,11-14H,2-4,7,10,15-18H2,1H3,(H,28,32)
InChIKeyXWXZLTAJABJZOQ-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.96
Rot. Bonds8

About methyl 7-[[5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl]amino]heptanoate

methyl 7-[[5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl]amino]heptanoate (PubChem CID 175147693) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is methyl 7-[[5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl]amino]heptanoate
PubChem CID175147693
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Namemethyl 7-[[5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl]amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)N1CCc2c(c3ccccc3n2-c2ccc(F)cc2)C1
InChIInChI=1S/C26H30FN3O3/c1-33-25(31)10-4-2-3-7-16-28-26(32)29-17-15-24-22(18-29)21-8-5-6-9-23(21)30(24)20-13-11-19(27)12-14-20/h5-6,8-9,11-14H,2-4,7,10,15-18H2,1H3,(H,28,32)
InChIKeyXWXZLTAJABJZOQ-UHFFFAOYSA-N
XLogP4.96
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[[5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl]amino]heptanoate?
The IUPAC name of methyl 7-[[5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl]amino]heptanoate (CID 175147693) is methyl 7-[[5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl]amino]heptanoate is COC(=O)CCCCCCNC(=O)N1CCc2c(c3ccccc3n2-c2ccc(F)cc2)C1.
What is the InChIKey of methyl 7-[[5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl]amino]heptanoate?
The InChIKey is XWXZLTAJABJZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-33-25(31)10-4-2-3-7-16-28-26(32)29-17-15-24-22(18-29)21-8-5-6-9-23(21)30(24)20-13-11-19(27)12-14-20/h5-6,8-9,11-14H,2-4,7,10,15-18H2,1H3,(H,28,32).
What are the key properties of methyl 7-[[5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl]amino]heptanoate?
methyl 7-[[5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl]amino]heptanoate has a molecular weight of 451.54 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl]amino]heptanoate is sourced from PubChem (CID 175147693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).