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

C27H34N2O4 — CID 10026794

IUPAC4-[[6-(2-ethylbutylcarbamoyl)-3-propylindol-1-yl]methyl]-3-methoxybenzoic acid
SMILESCCCc1cn(Cc2ccc(C(=O)O)cc2OC)c2cc(C(=O)NCC(CC)CC)ccc12
InChIInChI=1S/C27H34N2O4/c1-5-8-21-16-29(17-22-10-9-20(27(31)32)14-25(22)33-4)24-13-19(11-12-23(21)24)26(30)28-15-18(6-2)7-3/h9-14,16,18H,5-8,15,17H2,1-4H3,(H,28,30)(H,31,32)
InChIKeySUZZAFZXCNRRRO-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.51
Rot. Bonds11

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

4-[[6-(2-ethylbutylcarbamoyl)-3-propylindol-1-yl]methyl]-3-methoxybenzoic acid (PubChem CID 10026794) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 4-[[6-(2-ethylbutylcarbamoyl)-3-propylindol-1-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[6-(2-ethylbutylcarbamoyl)-3-propylindol-1-yl]methyl]-3-methoxybenzoic acid
PubChem CID10026794
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name4-[[6-(2-ethylbutylcarbamoyl)-3-propylindol-1-yl]methyl]-3-methoxybenzoic acid
SMILESCCCc1cn(Cc2ccc(C(=O)O)cc2OC)c2cc(C(=O)NCC(CC)CC)ccc12
InChIInChI=1S/C27H34N2O4/c1-5-8-21-16-29(17-22-10-9-20(27(31)32)14-25(22)33-4)24-13-19(11-12-23(21)24)26(30)28-15-18(6-2)7-3/h9-14,16,18H,5-8,15,17H2,1-4H3,(H,28,30)(H,31,32)
InChIKeySUZZAFZXCNRRRO-UHFFFAOYSA-N
XLogP5.51
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.51
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-propylindol-1-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[6-(2-ethylbutylcarbamoyl)-3-propylindol-1-yl]methyl]-3-methoxybenzoic acid (CID 10026794) is 4-[[6-(2-ethylbutylcarbamoyl)-3-propylindol-1-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[6-(2-ethylbutylcarbamoyl)-3-propylindol-1-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[6-(2-ethylbutylcarbamoyl)-3-propylindol-1-yl]methyl]-3-methoxybenzoic acid is CCCc1cn(Cc2ccc(C(=O)O)cc2OC)c2cc(C(=O)NCC(CC)CC)ccc12.
What is the InChIKey of 4-[[6-(2-ethylbutylcarbamoyl)-3-propylindol-1-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is SUZZAFZXCNRRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-5-8-21-16-29(17-22-10-9-20(27(31)32)14-25(22)33-4)24-13-19(11-12-23(21)24)26(30)28-15-18(6-2)7-3/h9-14,16,18H,5-8,15,17H2,1-4H3,(H,28,30)(H,31,32).
What are the key properties of 4-[[6-(2-ethylbutylcarbamoyl)-3-propylindol-1-yl]methyl]-3-methoxybenzoic acid?
4-[[6-(2-ethylbutylcarbamoyl)-3-propylindol-1-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 450.58 g/mol, XLogP of 5.51, 11 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-propylindol-1-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 10026794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).