ethyl 3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate

C27H27FN4O3 — CID 59762299

IUPACethyl 3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(C(=O)NCc3cncc(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIInChI=1S/C27H27FN4O3/c1-4-35-27(34)19-8-9-22-23(12-19)32(16-21-7-5-6-10-30-21)25(17(2)3)24(22)26(33)31-14-18-11-20(28)15-29-13-18/h5-13,15,17H,4,14,16H2,1-3H3,(H,31,33)
InChIKeyJGTZRCXDZWOJBT-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.85
Rot. Bonds8

About ethyl 3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate

ethyl 3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate (PubChem CID 59762299) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is ethyl 3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate
PubChem CID59762299
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC Nameethyl 3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(C(=O)NCc3cncc(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIInChI=1S/C27H27FN4O3/c1-4-35-27(34)19-8-9-22-23(12-19)32(16-21-7-5-6-10-30-21)25(17(2)3)24(22)26(33)31-14-18-11-20(28)15-29-13-18/h5-13,15,17H,4,14,16H2,1-3H3,(H,31,33)
InChIKeyJGTZRCXDZWOJBT-UHFFFAOYSA-N
XLogP4.85
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate?
The IUPAC name of ethyl 3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate (CID 59762299) is ethyl 3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate.
What is the SMILES notation for ethyl 3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate?
The canonical SMILES for ethyl 3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate is CCOC(=O)c1ccc2c(C(=O)NCc3cncc(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1.
What is the InChIKey of ethyl 3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate?
The InChIKey is JGTZRCXDZWOJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-4-35-27(34)19-8-9-22-23(12-19)32(16-21-7-5-6-10-30-21)25(17(2)3)24(22)26(33)31-14-18-11-20(28)15-29-13-18/h5-13,15,17H,4,14,16H2,1-3H3,(H,31,33).
What are the key properties of ethyl 3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate?
ethyl 3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate has a molecular weight of 474.54 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate is sourced from PubChem (CID 59762299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).