ethyl 5-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]-1H-indole-2-carboxylate

C24H21FN4O3 — CID 45376220

IUPACethyl 5-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3nccc(C(=O)NCc4ccc(F)c(C)c4)n3)ccc2[nH]1
InChIInChI=1S/C24H21FN4O3/c1-3-32-24(31)21-12-17-11-16(5-7-19(17)28-21)22-26-9-8-20(29-22)23(30)27-13-15-4-6-18(25)14(2)10-15/h4-12,28H,3,13H2,1-2H3,(H,27,30)
InChIKeyIUJWPHRXZDQSQS-UHFFFAOYSA-N
MW432.46 g/mol
LogP4.18
Rot. Bonds6

About ethyl 5-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]-1H-indole-2-carboxylate

ethyl 5-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]-1H-indole-2-carboxylate (PubChem CID 45376220) has the molecular formula C24H21FN4O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is ethyl 5-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]-1H-indole-2-carboxylate
PubChem CID45376220
Molecular FormulaC24H21FN4O3
Molecular Weight432.46 g/mol
Exact Mass432.16
IUPAC Nameethyl 5-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3nccc(C(=O)NCc4ccc(F)c(C)c4)n3)ccc2[nH]1
InChIInChI=1S/C24H21FN4O3/c1-3-32-24(31)21-12-17-11-16(5-7-19(17)28-21)22-26-9-8-20(29-22)23(30)27-13-15-4-6-18(25)14(2)10-15/h4-12,28H,3,13H2,1-2H3,(H,27,30)
InChIKeyIUJWPHRXZDQSQS-UHFFFAOYSA-N
XLogP4.18
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]-1H-indole-2-carboxylate (CID 45376220) is ethyl 5-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(-c3nccc(C(=O)NCc4ccc(F)c(C)c4)n3)ccc2[nH]1.
What is the InChIKey of ethyl 5-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]-1H-indole-2-carboxylate?
The InChIKey is IUJWPHRXZDQSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3/c1-3-32-24(31)21-12-17-11-16(5-7-19(17)28-21)22-26-9-8-20(29-22)23(30)27-13-15-4-6-18(25)14(2)10-15/h4-12,28H,3,13H2,1-2H3,(H,27,30).
What are the key properties of ethyl 5-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]-1H-indole-2-carboxylate?
ethyl 5-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]-1H-indole-2-carboxylate has a molecular weight of 432.46 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 45376220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).