(4-fluorophenyl) 1-[4-[2-(4-amino-3-methyl-2H-pyridin-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate

C32H32ClFN4O3 — CID 88994269

IUPAC(4-fluorophenyl) 1-[4-[2-(4-amino-3-methyl-2H-pyridin-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC1=C(N)C=CN(CCOc2ccc(C3c4[nH]c5c(c4CCN3C(=O)Oc3ccc(F)cc3)=CC(Cl)CC=5)cc2)C1
InChIInChI=1S/C32H32ClFN4O3/c1-20-19-37(14-13-28(20)35)16-17-40-24-7-2-21(3-8-24)31-30-26(27-18-22(33)4-11-29(27)36-30)12-15-38(31)32(39)41-25-9-5-23(34)6-10-25/h2-3,5-11,13-14,18,22,31,36H,4,12,15-17,19,35H2,1H3
InChIKeyOONXLVTXMPPTDB-UHFFFAOYSA-N
MW575.08 g/mol
LogP4.31
Rot. Bonds6

About (4-fluorophenyl) 1-[4-[2-(4-amino-3-methyl-2H-pyridin-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate

(4-fluorophenyl) 1-[4-[2-(4-amino-3-methyl-2H-pyridin-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 88994269) has the molecular formula C32H32ClFN4O3 and a molecular weight of 575.08 g/mol. Its IUPAC name is (4-fluorophenyl) 1-[4-[2-(4-amino-3-methyl-2H-pyridin-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 1-[4-[2-(4-amino-3-methyl-2H-pyridin-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID88994269
Molecular FormulaC32H32ClFN4O3
Molecular Weight575.08 g/mol
Exact Mass574.21
IUPAC Name(4-fluorophenyl) 1-[4-[2-(4-amino-3-methyl-2H-pyridin-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC1=C(N)C=CN(CCOc2ccc(C3c4[nH]c5c(c4CCN3C(=O)Oc3ccc(F)cc3)=CC(Cl)CC=5)cc2)C1
InChIInChI=1S/C32H32ClFN4O3/c1-20-19-37(14-13-28(20)35)16-17-40-24-7-2-21(3-8-24)31-30-26(27-18-22(33)4-11-29(27)36-30)12-15-38(31)32(39)41-25-9-5-23(34)6-10-25/h2-3,5-11,13-14,18,22,31,36H,4,12,15-17,19,35H2,1H3
InChIKeyOONXLVTXMPPTDB-UHFFFAOYSA-N
XLogP4.31
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.08
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-fluorophenyl) 1-[4-[2-(4-amino-3-methyl-2H-pyridin-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 1-[4-[2-(4-amino-3-methyl-2H-pyridin-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-fluorophenyl) 1-[4-[2-(4-amino-3-methyl-2H-pyridin-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (CID 88994269) is (4-fluorophenyl) 1-[4-[2-(4-amino-3-methyl-2H-pyridin-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 1-[4-[2-(4-amino-3-methyl-2H-pyridin-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-fluorophenyl) 1-[4-[2-(4-amino-3-methyl-2H-pyridin-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is CC1=C(N)C=CN(CCOc2ccc(C3c4[nH]c5c(c4CCN3C(=O)Oc3ccc(F)cc3)=CC(Cl)CC=5)cc2)C1.
What is the InChIKey of (4-fluorophenyl) 1-[4-[2-(4-amino-3-methyl-2H-pyridin-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is OONXLVTXMPPTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN4O3/c1-20-19-37(14-13-28(20)35)16-17-40-24-7-2-21(3-8-24)31-30-26(27-18-22(33)4-11-29(27)36-30)12-15-38(31)32(39)41-25-9-5-23(34)6-10-25/h2-3,5-11,13-14,18,22,31,36H,4,12,15-17,19,35H2,1H3.
What are the key properties of (4-fluorophenyl) 1-[4-[2-(4-amino-3-methyl-2H-pyridin-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
(4-fluorophenyl) 1-[4-[2-(4-amino-3-methyl-2H-pyridin-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 575.08 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 1-[4-[2-(4-amino-3-methyl-2H-pyridin-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 88994269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).