methyl 4-carbamoyl-1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-5H-pyrido[4,3-b]indole-7-carboxylate

C29H21FN4O4 — CID 67994914

IUPACmethyl 4-carbamoyl-1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-5H-pyrido[4,3-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1c(C(N)=O)cnc(-c3cccc(N4Cc5ccc(F)cc5C4=O)c3C)c12
InChIInChI=1S/C29H21FN4O4/c1-14-18(4-3-5-23(14)34-13-16-6-8-17(30)11-20(16)28(34)36)25-24-19-9-7-15(29(37)38-2)10-22(19)33-26(24)21(12-32-25)27(31)35/h3-12,33H,13H2,1-2H3,(H2,31,35)
InChIKeyTXGULSASQNRPTI-UHFFFAOYSA-N
MW508.51 g/mol
LogP4.88
Rot. Bonds4

About methyl 4-carbamoyl-1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-5H-pyrido[4,3-b]indole-7-carboxylate

methyl 4-carbamoyl-1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-5H-pyrido[4,3-b]indole-7-carboxylate (PubChem CID 67994914) has the molecular formula C29H21FN4O4 and a molecular weight of 508.51 g/mol. Its IUPAC name is methyl 4-carbamoyl-1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-5H-pyrido[4,3-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-carbamoyl-1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-5H-pyrido[4,3-b]indole-7-carboxylate
PubChem CID67994914
Molecular FormulaC29H21FN4O4
Molecular Weight508.51 g/mol
Exact Mass508.15
IUPAC Namemethyl 4-carbamoyl-1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-5H-pyrido[4,3-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1c(C(N)=O)cnc(-c3cccc(N4Cc5ccc(F)cc5C4=O)c3C)c12
InChIInChI=1S/C29H21FN4O4/c1-14-18(4-3-5-23(14)34-13-16-6-8-17(30)11-20(16)28(34)36)25-24-19-9-7-15(29(37)38-2)10-22(19)33-26(24)21(12-32-25)27(31)35/h3-12,33H,13H2,1-2H3,(H2,31,35)
InChIKeyTXGULSASQNRPTI-UHFFFAOYSA-N
XLogP4.88
TPSA118.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-carbamoyl-1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-5H-pyrido[4,3-b]indole-7-carboxylate?
The IUPAC name of methyl 4-carbamoyl-1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-5H-pyrido[4,3-b]indole-7-carboxylate (CID 67994914) is methyl 4-carbamoyl-1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-5H-pyrido[4,3-b]indole-7-carboxylate.
What is the SMILES notation for methyl 4-carbamoyl-1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-5H-pyrido[4,3-b]indole-7-carboxylate?
The canonical SMILES for methyl 4-carbamoyl-1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-5H-pyrido[4,3-b]indole-7-carboxylate is COC(=O)c1ccc2c(c1)[nH]c1c(C(N)=O)cnc(-c3cccc(N4Cc5ccc(F)cc5C4=O)c3C)c12.
What is the InChIKey of methyl 4-carbamoyl-1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-5H-pyrido[4,3-b]indole-7-carboxylate?
The InChIKey is TXGULSASQNRPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN4O4/c1-14-18(4-3-5-23(14)34-13-16-6-8-17(30)11-20(16)28(34)36)25-24-19-9-7-15(29(37)38-2)10-22(19)33-26(24)21(12-32-25)27(31)35/h3-12,33H,13H2,1-2H3,(H2,31,35).
What are the key properties of methyl 4-carbamoyl-1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-5H-pyrido[4,3-b]indole-7-carboxylate?
methyl 4-carbamoyl-1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-5H-pyrido[4,3-b]indole-7-carboxylate has a molecular weight of 508.51 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-carbamoyl-1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-5H-pyrido[4,3-b]indole-7-carboxylate is sourced from PubChem (CID 67994914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).