4-[[6-(2-ethylbutylcarbamoyl)-3-methylindol-1-yl]methyl]-3-methoxybenzoic acid

C25H30N2O4 — CID 10047878

IUPAC4-[[6-(2-ethylbutylcarbamoyl)-3-methylindol-1-yl]methyl]-3-methoxybenzoic acid
SMILESCCC(CC)CNC(=O)c1ccc2c(C)cn(Cc3ccc(C(=O)O)cc3OC)c2c1
InChIInChI=1S/C25H30N2O4/c1-5-17(6-2)13-26-24(28)18-9-10-21-16(3)14-27(22(21)11-18)15-20-8-7-19(25(29)30)12-23(20)31-4/h7-12,14,17H,5-6,13,15H2,1-4H3,(H,26,28)(H,29,30)
InChIKeyVAFLVENDMNCIMN-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.87
Rot. Bonds9

About 4-[[6-(2-ethylbutylcarbamoyl)-3-methylindol-1-yl]methyl]-3-methoxybenzoic acid

4-[[6-(2-ethylbutylcarbamoyl)-3-methylindol-1-yl]methyl]-3-methoxybenzoic acid (PubChem CID 10047878) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-[[6-(2-ethylbutylcarbamoyl)-3-methylindol-1-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[6-(2-ethylbutylcarbamoyl)-3-methylindol-1-yl]methyl]-3-methoxybenzoic acid
PubChem CID10047878
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name4-[[6-(2-ethylbutylcarbamoyl)-3-methylindol-1-yl]methyl]-3-methoxybenzoic acid
SMILESCCC(CC)CNC(=O)c1ccc2c(C)cn(Cc3ccc(C(=O)O)cc3OC)c2c1
InChIInChI=1S/C25H30N2O4/c1-5-17(6-2)13-26-24(28)18-9-10-21-16(3)14-27(22(21)11-18)15-20-8-7-19(25(29)30)12-23(20)31-4/h7-12,14,17H,5-6,13,15H2,1-4H3,(H,26,28)(H,29,30)
InChIKeyVAFLVENDMNCIMN-UHFFFAOYSA-N
XLogP4.87
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-ethylbutylcarbamoyl)-3-methylindol-1-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[6-(2-ethylbutylcarbamoyl)-3-methylindol-1-yl]methyl]-3-methoxybenzoic acid (CID 10047878) is 4-[[6-(2-ethylbutylcarbamoyl)-3-methylindol-1-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[6-(2-ethylbutylcarbamoyl)-3-methylindol-1-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[6-(2-ethylbutylcarbamoyl)-3-methylindol-1-yl]methyl]-3-methoxybenzoic acid is CCC(CC)CNC(=O)c1ccc2c(C)cn(Cc3ccc(C(=O)O)cc3OC)c2c1.
What is the InChIKey of 4-[[6-(2-ethylbutylcarbamoyl)-3-methylindol-1-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is VAFLVENDMNCIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-5-17(6-2)13-26-24(28)18-9-10-21-16(3)14-27(22(21)11-18)15-20-8-7-19(25(29)30)12-23(20)31-4/h7-12,14,17H,5-6,13,15H2,1-4H3,(H,26,28)(H,29,30).
What are the key properties of 4-[[6-(2-ethylbutylcarbamoyl)-3-methylindol-1-yl]methyl]-3-methoxybenzoic acid?
4-[[6-(2-ethylbutylcarbamoyl)-3-methylindol-1-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 422.53 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-ethylbutylcarbamoyl)-3-methylindol-1-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 10047878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).