ethyl 1-benzyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate

C28H28FN3O3 — CID 59762375

IUPACethyl 1-benzyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(C(=O)NCc3cncc(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C28H28FN3O3/c1-4-35-28(34)21-10-11-23-24(13-21)32(17-19-8-6-5-7-9-19)26(18(2)3)25(23)27(33)31-15-20-12-22(29)16-30-14-20/h5-14,16,18H,4,15,17H2,1-3H3,(H,31,33)
InChIKeyDFZLTCFEFOIMPC-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.45
Rot. Bonds8

About ethyl 1-benzyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate

ethyl 1-benzyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate (PubChem CID 59762375) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is ethyl 1-benzyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate
PubChem CID59762375
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Nameethyl 1-benzyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(C(=O)NCc3cncc(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C28H28FN3O3/c1-4-35-28(34)21-10-11-23-24(13-21)32(17-19-8-6-5-7-9-19)26(18(2)3)25(23)27(33)31-15-20-12-22(29)16-30-14-20/h5-14,16,18H,4,15,17H2,1-3H3,(H,31,33)
InChIKeyDFZLTCFEFOIMPC-UHFFFAOYSA-N
XLogP5.45
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate (CID 59762375) is ethyl 1-benzyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate is CCOC(=O)c1ccc2c(C(=O)NCc3cncc(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1.
What is the InChIKey of ethyl 1-benzyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate?
The InChIKey is DFZLTCFEFOIMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-4-35-28(34)21-10-11-23-24(13-21)32(17-19-8-6-5-7-9-19)26(18(2)3)25(23)27(33)31-15-20-12-22(29)16-30-14-20/h5-14,16,18H,4,15,17H2,1-3H3,(H,31,33).
What are the key properties of ethyl 1-benzyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate?
ethyl 1-benzyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate has a molecular weight of 473.55 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate is sourced from PubChem (CID 59762375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).