4-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-methoxyethoxy)-9H-pyrido[3,4-b]indole-1-carboxamide

C30H25FN4O4 — CID 67994756

IUPAC4-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-methoxyethoxy)-9H-pyrido[3,4-b]indole-1-carboxamide
SMILESCOCCOc1ccc2c(c1)[nH]c1c(C(N)=O)ncc(-c3cccc(N4Cc5ccc(F)cc5C4=O)c3C)c12
InChIInChI=1S/C30H25FN4O4/c1-16-20(4-3-5-25(16)35-15-17-6-7-18(31)12-22(17)30(35)37)23-14-33-28(29(32)36)27-26(23)21-9-8-19(13-24(21)34-27)39-11-10-38-2/h3-9,12-14,34H,10-11,15H2,1-2H3,(H2,32,36)
InChIKeyRGWPFAOKOFAPII-UHFFFAOYSA-N
MW524.55 g/mol
LogP5.12
Rot. Bonds7

About 4-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-methoxyethoxy)-9H-pyrido[3,4-b]indole-1-carboxamide

4-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-methoxyethoxy)-9H-pyrido[3,4-b]indole-1-carboxamide (PubChem CID 67994756) has the molecular formula C30H25FN4O4 and a molecular weight of 524.55 g/mol. Its IUPAC name is 4-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-methoxyethoxy)-9H-pyrido[3,4-b]indole-1-carboxamide.

Molecular Properties

Compound Name4-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-methoxyethoxy)-9H-pyrido[3,4-b]indole-1-carboxamide
PubChem CID67994756
Molecular FormulaC30H25FN4O4
Molecular Weight524.55 g/mol
Exact Mass524.19
IUPAC Name4-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-methoxyethoxy)-9H-pyrido[3,4-b]indole-1-carboxamide
SMILESCOCCOc1ccc2c(c1)[nH]c1c(C(N)=O)ncc(-c3cccc(N4Cc5ccc(F)cc5C4=O)c3C)c12
InChIInChI=1S/C30H25FN4O4/c1-16-20(4-3-5-25(16)35-15-17-6-7-18(31)12-22(17)30(35)37)23-14-33-28(29(32)36)27-26(23)21-9-8-19(13-24(21)34-27)39-11-10-38-2/h3-9,12-14,34H,10-11,15H2,1-2H3,(H2,32,36)
InChIKeyRGWPFAOKOFAPII-UHFFFAOYSA-N
XLogP5.12
TPSA110.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-methoxyethoxy)-9H-pyrido[3,4-b]indole-1-carboxamide?
The IUPAC name of 4-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-methoxyethoxy)-9H-pyrido[3,4-b]indole-1-carboxamide (CID 67994756) is 4-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-methoxyethoxy)-9H-pyrido[3,4-b]indole-1-carboxamide.
What is the SMILES notation for 4-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-methoxyethoxy)-9H-pyrido[3,4-b]indole-1-carboxamide?
The canonical SMILES for 4-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-methoxyethoxy)-9H-pyrido[3,4-b]indole-1-carboxamide is COCCOc1ccc2c(c1)[nH]c1c(C(N)=O)ncc(-c3cccc(N4Cc5ccc(F)cc5C4=O)c3C)c12.
What is the InChIKey of 4-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-methoxyethoxy)-9H-pyrido[3,4-b]indole-1-carboxamide?
The InChIKey is RGWPFAOKOFAPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O4/c1-16-20(4-3-5-25(16)35-15-17-6-7-18(31)12-22(17)30(35)37)23-14-33-28(29(32)36)27-26(23)21-9-8-19(13-24(21)34-27)39-11-10-38-2/h3-9,12-14,34H,10-11,15H2,1-2H3,(H2,32,36).
What are the key properties of 4-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-methoxyethoxy)-9H-pyrido[3,4-b]indole-1-carboxamide?
4-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-methoxyethoxy)-9H-pyrido[3,4-b]indole-1-carboxamide has a molecular weight of 524.55 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-methoxyethoxy)-9H-pyrido[3,4-b]indole-1-carboxamide is sourced from PubChem (CID 67994756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).