(4-fluorophenyl) 6-amino-1-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C32H34FN5O5 — CID 90994648

IUPAC(4-fluorophenyl) 6-amino-1-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESNc1ccc2[nH]c3c(c2c1)CCN(C(=O)Oc1ccc(F)cc1)C3c1ccc(OCC(=O)NCCN2CCOCC2)cc1
InChIInChI=1S/C32H34FN5O5/c33-22-3-8-25(9-4-22)43-32(40)38-13-11-26-27-19-23(34)5-10-28(27)36-30(26)31(38)21-1-6-24(7-2-21)42-20-29(39)35-12-14-37-15-17-41-18-16-37/h1-10,19,31,36H,11-18,20,34H2,(H,35,39)
InChIKeyIODIZQGIUUEPJU-UHFFFAOYSA-N
MW587.65 g/mol
LogP3.86
Rot. Bonds8

About (4-fluorophenyl) 6-amino-1-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-fluorophenyl) 6-amino-1-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 90994648) has the molecular formula C32H34FN5O5 and a molecular weight of 587.65 g/mol. Its IUPAC name is (4-fluorophenyl) 6-amino-1-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 6-amino-1-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID90994648
Molecular FormulaC32H34FN5O5
Molecular Weight587.65 g/mol
Exact Mass587.25
IUPAC Name(4-fluorophenyl) 6-amino-1-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESNc1ccc2[nH]c3c(c2c1)CCN(C(=O)Oc1ccc(F)cc1)C3c1ccc(OCC(=O)NCCN2CCOCC2)cc1
InChIInChI=1S/C32H34FN5O5/c33-22-3-8-25(9-4-22)43-32(40)38-13-11-26-27-19-23(34)5-10-28(27)36-30(26)31(38)21-1-6-24(7-2-21)42-20-29(39)35-12-14-37-15-17-41-18-16-37/h1-10,19,31,36H,11-18,20,34H2,(H,35,39)
InChIKeyIODIZQGIUUEPJU-UHFFFAOYSA-N
XLogP3.86
TPSA122.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.65
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (4-fluorophenyl) 6-amino-1-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethoxy]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) 6-amino-1-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-fluorophenyl) 6-amino-1-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 90994648) is (4-fluorophenyl) 6-amino-1-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 6-amino-1-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-fluorophenyl) 6-amino-1-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is Nc1ccc2[nH]c3c(c2c1)CCN(C(=O)Oc1ccc(F)cc1)C3c1ccc(OCC(=O)NCCN2CCOCC2)cc1.
What is the InChIKey of (4-fluorophenyl) 6-amino-1-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is IODIZQGIUUEPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O5/c33-22-3-8-25(9-4-22)43-32(40)38-13-11-26-27-19-23(34)5-10-28(27)36-30(26)31(38)21-1-6-24(7-2-21)42-20-29(39)35-12-14-37-15-17-41-18-16-37/h1-10,19,31,36H,11-18,20,34H2,(H,35,39).
What are the key properties of (4-fluorophenyl) 6-amino-1-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
(4-fluorophenyl) 6-amino-1-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 587.65 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 6-amino-1-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 90994648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).