1-benzyl-4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylic acid

C28H28FN3O3 — CID 69227938

IUPAC1-benzyl-4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylic acid
SMILESCCc1cc(C(=O)O)cc2c1c(C(=O)NCc1cncc(F)c1)c(C(C)C)n2Cc1ccccc1
InChIInChI=1S/C28H28FN3O3/c1-4-20-11-21(28(34)35)12-23-24(20)25(27(33)31-14-19-10-22(29)15-30-13-19)26(17(2)3)32(23)16-18-8-6-5-7-9-18/h5-13,15,17H,4,14,16H2,1-3H3,(H,31,33)(H,34,35)
InChIKeyOEQIHBNJWCUTAO-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.54
Rot. Bonds8

About 1-benzyl-4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylic acid

1-benzyl-4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylic acid (PubChem CID 69227938) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is 1-benzyl-4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylic acid
PubChem CID69227938
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name1-benzyl-4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylic acid
SMILESCCc1cc(C(=O)O)cc2c1c(C(=O)NCc1cncc(F)c1)c(C(C)C)n2Cc1ccccc1
InChIInChI=1S/C28H28FN3O3/c1-4-20-11-21(28(34)35)12-23-24(20)25(27(33)31-14-19-10-22(29)15-30-13-19)26(17(2)3)32(23)16-18-8-6-5-7-9-18/h5-13,15,17H,4,14,16H2,1-3H3,(H,31,33)(H,34,35)
InChIKeyOEQIHBNJWCUTAO-UHFFFAOYSA-N
XLogP5.54
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylic acid?
The IUPAC name of 1-benzyl-4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylic acid (CID 69227938) is 1-benzyl-4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylic acid?
The canonical SMILES for 1-benzyl-4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylic acid is CCc1cc(C(=O)O)cc2c1c(C(=O)NCc1cncc(F)c1)c(C(C)C)n2Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylic acid?
The InChIKey is OEQIHBNJWCUTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-4-20-11-21(28(34)35)12-23-24(20)25(27(33)31-14-19-10-22(29)15-30-13-19)26(17(2)3)32(23)16-18-8-6-5-7-9-18/h5-13,15,17H,4,14,16H2,1-3H3,(H,31,33)(H,34,35).
What are the key properties of 1-benzyl-4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylic acid?
1-benzyl-4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylic acid has a molecular weight of 473.55 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylic acid is sourced from PubChem (CID 69227938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).