7-ethyl-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide

C22H22FN5O3 — CID 46976512

IUPAC7-ethyl-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCCc1cc(C(=O)NCCc2cn(C)c3ccc(F)cc23)c2c(=O)[nH]c(=O)n(C)c2n1
InChIInChI=1S/C22H22FN5O3/c1-4-14-10-16(18-19(25-14)28(3)22(31)26-21(18)30)20(29)24-8-7-12-11-27(2)17-6-5-13(23)9-15(12)17/h5-6,9-11H,4,7-8H2,1-3H3,(H,24,29)(H,26,30,31)
InChIKeyZKYJTFYZWROEMC-UHFFFAOYSA-N
MW423.45 g/mol
LogP1.79
Rot. Bonds5

About 7-ethyl-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide

7-ethyl-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 46976512) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 7-ethyl-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name7-ethyl-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID46976512
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name7-ethyl-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCCc1cc(C(=O)NCCc2cn(C)c3ccc(F)cc23)c2c(=O)[nH]c(=O)n(C)c2n1
InChIInChI=1S/C22H22FN5O3/c1-4-14-10-16(18-19(25-14)28(3)22(31)26-21(18)30)20(29)24-8-7-12-11-27(2)17-6-5-13(23)9-15(12)17/h5-6,9-11H,4,7-8H2,1-3H3,(H,24,29)(H,26,30,31)
InChIKeyZKYJTFYZWROEMC-UHFFFAOYSA-N
XLogP1.79
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 7-ethyl-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide (CID 46976512) is 7-ethyl-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 7-ethyl-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 7-ethyl-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide is CCc1cc(C(=O)NCCc2cn(C)c3ccc(F)cc23)c2c(=O)[nH]c(=O)n(C)c2n1.
What is the InChIKey of 7-ethyl-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is ZKYJTFYZWROEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-4-14-10-16(18-19(25-14)28(3)22(31)26-21(18)30)20(29)24-8-7-12-11-27(2)17-6-5-13(23)9-15(12)17/h5-6,9-11H,4,7-8H2,1-3H3,(H,24,29)(H,26,30,31).
What are the key properties of 7-ethyl-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide?
7-ethyl-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 423.45 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 46976512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).