2-[[1-(4-tert-butyl-3-methoxybenzoyl)-2-carbamoyl-2-(2-methylpropyl)-3H-indol-4-yl]oxy]acetic acid

C27H34N2O6 — CID 11213839

IUPAC2-[[1-(4-tert-butyl-3-methoxybenzoyl)-2-carbamoyl-2-(2-methylpropyl)-3H-indol-4-yl]oxy]acetic acid
SMILESCOc1cc(C(=O)N2c3cccc(OCC(=O)O)c3CC2(CC(C)C)C(N)=O)ccc1C(C)(C)C
InChIInChI=1S/C27H34N2O6/c1-16(2)13-27(25(28)33)14-18-20(8-7-9-21(18)35-15-23(30)31)29(27)24(32)17-10-11-19(26(3,4)5)22(12-17)34-6/h7-12,16H,13-15H2,1-6H3,(H2,28,33)(H,30,31)
InChIKeyKFOQYHOGVOLWFR-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.93
Rot. Bonds8

About 2-[[1-(4-tert-butyl-3-methoxybenzoyl)-2-carbamoyl-2-(2-methylpropyl)-3H-indol-4-yl]oxy]acetic acid

2-[[1-(4-tert-butyl-3-methoxybenzoyl)-2-carbamoyl-2-(2-methylpropyl)-3H-indol-4-yl]oxy]acetic acid (PubChem CID 11213839) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[[1-(4-tert-butyl-3-methoxybenzoyl)-2-carbamoyl-2-(2-methylpropyl)-3H-indol-4-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[1-(4-tert-butyl-3-methoxybenzoyl)-2-carbamoyl-2-(2-methylpropyl)-3H-indol-4-yl]oxy]acetic acid
PubChem CID11213839
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name2-[[1-(4-tert-butyl-3-methoxybenzoyl)-2-carbamoyl-2-(2-methylpropyl)-3H-indol-4-yl]oxy]acetic acid
SMILESCOc1cc(C(=O)N2c3cccc(OCC(=O)O)c3CC2(CC(C)C)C(N)=O)ccc1C(C)(C)C
InChIInChI=1S/C27H34N2O6/c1-16(2)13-27(25(28)33)14-18-20(8-7-9-21(18)35-15-23(30)31)29(27)24(32)17-10-11-19(26(3,4)5)22(12-17)34-6/h7-12,16H,13-15H2,1-6H3,(H2,28,33)(H,30,31)
InChIKeyKFOQYHOGVOLWFR-UHFFFAOYSA-N
XLogP3.93
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-tert-butyl-3-methoxybenzoyl)-2-carbamoyl-2-(2-methylpropyl)-3H-indol-4-yl]oxy]acetic acid?
The IUPAC name of 2-[[1-(4-tert-butyl-3-methoxybenzoyl)-2-carbamoyl-2-(2-methylpropyl)-3H-indol-4-yl]oxy]acetic acid (CID 11213839) is 2-[[1-(4-tert-butyl-3-methoxybenzoyl)-2-carbamoyl-2-(2-methylpropyl)-3H-indol-4-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[1-(4-tert-butyl-3-methoxybenzoyl)-2-carbamoyl-2-(2-methylpropyl)-3H-indol-4-yl]oxy]acetic acid?
The canonical SMILES for 2-[[1-(4-tert-butyl-3-methoxybenzoyl)-2-carbamoyl-2-(2-methylpropyl)-3H-indol-4-yl]oxy]acetic acid is COc1cc(C(=O)N2c3cccc(OCC(=O)O)c3CC2(CC(C)C)C(N)=O)ccc1C(C)(C)C.
What is the InChIKey of 2-[[1-(4-tert-butyl-3-methoxybenzoyl)-2-carbamoyl-2-(2-methylpropyl)-3H-indol-4-yl]oxy]acetic acid?
The InChIKey is KFOQYHOGVOLWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-16(2)13-27(25(28)33)14-18-20(8-7-9-21(18)35-15-23(30)31)29(27)24(32)17-10-11-19(26(3,4)5)22(12-17)34-6/h7-12,16H,13-15H2,1-6H3,(H2,28,33)(H,30,31).
What are the key properties of 2-[[1-(4-tert-butyl-3-methoxybenzoyl)-2-carbamoyl-2-(2-methylpropyl)-3H-indol-4-yl]oxy]acetic acid?
2-[[1-(4-tert-butyl-3-methoxybenzoyl)-2-carbamoyl-2-(2-methylpropyl)-3H-indol-4-yl]oxy]acetic acid has a molecular weight of 482.58 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-tert-butyl-3-methoxybenzoyl)-2-carbamoyl-2-(2-methylpropyl)-3H-indol-4-yl]oxy]acetic acid is sourced from PubChem (CID 11213839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).