3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid

C26H23F2N3O3 — CID 69228281

IUPAC3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid
SMILESCC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(C(=O)O)cc2n1Cc1ccccn1
InChIInChI=1S/C26H23F2N3O3/c1-15(2)24-23(25(32)30-13-16-6-9-20(27)21(28)11-16)19-8-7-17(26(33)34)12-22(19)31(24)14-18-5-3-4-10-29-18/h3-12,15H,13-14H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyZQSZLKJDZFQTQL-UHFFFAOYSA-N
MW463.48 g/mol
LogP5.11
Rot. Bonds7

About 3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid

3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid (PubChem CID 69228281) has the molecular formula C26H23F2N3O3 and a molecular weight of 463.48 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid
PubChem CID69228281
Molecular FormulaC26H23F2N3O3
Molecular Weight463.48 g/mol
Exact Mass463.17
IUPAC Name3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid
SMILESCC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(C(=O)O)cc2n1Cc1ccccn1
InChIInChI=1S/C26H23F2N3O3/c1-15(2)24-23(25(32)30-13-16-6-9-20(27)21(28)11-16)19-8-7-17(26(33)34)12-22(19)31(24)14-18-5-3-4-10-29-18/h3-12,15H,13-14H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyZQSZLKJDZFQTQL-UHFFFAOYSA-N
XLogP5.11
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid (CID 69228281) is 3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid is CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(C(=O)O)cc2n1Cc1ccccn1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
The InChIKey is ZQSZLKJDZFQTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O3/c1-15(2)24-23(25(32)30-13-16-6-9-20(27)21(28)11-16)19-8-7-17(26(33)34)12-22(19)31(24)14-18-5-3-4-10-29-18/h3-12,15H,13-14H2,1-2H3,(H,30,32)(H,33,34).
What are the key properties of 3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid has a molecular weight of 463.48 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid is sourced from PubChem (CID 69228281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).