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

C27H27FN4O3 — CID 69228556

IUPAC4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid
SMILESCCc1cc(C(=O)O)cc2c1c(C(=O)NCc1cncc(F)c1)c(C(C)C)n2Cc1ccccn1
InChIInChI=1S/C27H27FN4O3/c1-4-18-10-19(27(34)35)11-22-23(18)24(26(33)31-13-17-9-20(28)14-29-12-17)25(16(2)3)32(22)15-21-7-5-6-8-30-21/h5-12,14,16H,4,13,15H2,1-3H3,(H,31,33)(H,34,35)
InChIKeyWGCADYFSKULCJD-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.93
Rot. Bonds8

About 4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid

4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid (PubChem CID 69228556) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is 4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid
PubChem CID69228556
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC Name4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid
SMILESCCc1cc(C(=O)O)cc2c1c(C(=O)NCc1cncc(F)c1)c(C(C)C)n2Cc1ccccn1
InChIInChI=1S/C27H27FN4O3/c1-4-18-10-19(27(34)35)11-22-23(18)24(26(33)31-13-17-9-20(28)14-29-12-17)25(16(2)3)32(22)15-21-7-5-6-8-30-21/h5-12,14,16H,4,13,15H2,1-3H3,(H,31,33)(H,34,35)
InChIKeyWGCADYFSKULCJD-UHFFFAOYSA-N
XLogP4.93
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
The IUPAC name of 4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid (CID 69228556) is 4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid.
What is the SMILES notation for 4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
The canonical SMILES for 4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid is CCc1cc(C(=O)O)cc2c1c(C(=O)NCc1cncc(F)c1)c(C(C)C)n2Cc1ccccn1.
What is the InChIKey of 4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
The InChIKey is WGCADYFSKULCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-4-18-10-19(27(34)35)11-22-23(18)24(26(33)31-13-17-9-20(28)14-29-12-17)25(16(2)3)32(22)15-21-7-5-6-8-30-21/h5-12,14,16H,4,13,15H2,1-3H3,(H,31,33)(H,34,35).
What are the key properties of 4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid has a molecular weight of 474.54 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid is sourced from PubChem (CID 69228556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).