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

C28H27F2N3O3 — CID 69225349

IUPAC3-[(3,4-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid
SMILESCCc1cc(C(=O)O)cc2c1c(C(=O)NCc1ccc(F)c(F)c1)c(C(C)C)n2Cc1ccccn1
InChIInChI=1S/C28H27F2N3O3/c1-4-18-12-19(28(35)36)13-23-24(18)25(27(34)32-14-17-8-9-21(29)22(30)11-17)26(16(2)3)33(23)15-20-7-5-6-10-31-20/h5-13,16H,4,14-15H2,1-3H3,(H,32,34)(H,35,36)
InChIKeyOEZHRXNUUAMIES-UHFFFAOYSA-N
MW491.54 g/mol
LogP5.68
Rot. Bonds8

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

3-[(3,4-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid (PubChem CID 69225349) has the molecular formula C28H27F2N3O3 and a molecular weight of 491.54 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid
PubChem CID69225349
Molecular FormulaC28H27F2N3O3
Molecular Weight491.54 g/mol
Exact Mass491.20
IUPAC Name3-[(3,4-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid
SMILESCCc1cc(C(=O)O)cc2c1c(C(=O)NCc1ccc(F)c(F)c1)c(C(C)C)n2Cc1ccccn1
InChIInChI=1S/C28H27F2N3O3/c1-4-18-12-19(28(35)36)13-23-24(18)25(27(34)32-14-17-8-9-21(29)22(30)11-17)26(16(2)3)33(23)15-20-7-5-6-10-31-20/h5-13,16H,4,14-15H2,1-3H3,(H,32,34)(H,35,36)
InChIKeyOEZHRXNUUAMIES-UHFFFAOYSA-N
XLogP5.68
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 55.68
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]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid (CID 69225349) is 3-[(3,4-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid is CCc1cc(C(=O)O)cc2c1c(C(=O)NCc1ccc(F)c(F)c1)c(C(C)C)n2Cc1ccccn1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
The InChIKey is OEZHRXNUUAMIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O3/c1-4-18-12-19(28(35)36)13-23-24(18)25(27(34)32-14-17-8-9-21(29)22(30)11-17)26(16(2)3)33(23)15-20-7-5-6-10-31-20/h5-13,16H,4,14-15H2,1-3H3,(H,32,34)(H,35,36).
What are the key properties of 3-[(3,4-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
3-[(3,4-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid has a molecular weight of 491.54 g/mol, XLogP of 5.68, 8 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]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid is sourced from PubChem (CID 69225349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).