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

C26H24FN3O3 — CID 69227916

IUPAC3-[(4-fluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid
SMILESCC(C)c1c(C(=O)NCc2ccc(F)cc2)c2ccc(C(=O)O)cc2n1Cc1ccccn1
InChIInChI=1S/C26H24FN3O3/c1-16(2)24-23(25(31)29-14-17-6-9-19(27)10-7-17)21-11-8-18(26(32)33)13-22(21)30(24)15-20-5-3-4-12-28-20/h3-13,16H,14-15H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyKKHWMBDCGQSRCP-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.98
Rot. Bonds7

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

3-[(4-fluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid (PubChem CID 69227916) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid
PubChem CID69227916
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC Name3-[(4-fluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid
SMILESCC(C)c1c(C(=O)NCc2ccc(F)cc2)c2ccc(C(=O)O)cc2n1Cc1ccccn1
InChIInChI=1S/C26H24FN3O3/c1-16(2)24-23(25(31)29-14-17-6-9-19(27)10-7-17)21-11-8-18(26(32)33)13-22(21)30(24)15-20-5-3-4-12-28-20/h3-13,16H,14-15H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyKKHWMBDCGQSRCP-UHFFFAOYSA-N
XLogP4.98
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid (CID 69227916) is 3-[(4-fluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid is CC(C)c1c(C(=O)NCc2ccc(F)cc2)c2ccc(C(=O)O)cc2n1Cc1ccccn1.
What is the InChIKey of 3-[(4-fluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
The InChIKey is KKHWMBDCGQSRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-16(2)24-23(25(31)29-14-17-6-9-19(27)10-7-17)21-11-8-18(26(32)33)13-22(21)30(24)15-20-5-3-4-12-28-20/h3-13,16H,14-15H2,1-2H3,(H,29,31)(H,32,33).
What are the key properties of 3-[(4-fluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
3-[(4-fluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid has a molecular weight of 445.49 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid is sourced from PubChem (CID 69227916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).