2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid

C22H20ClF3N2O4 — CID 46214450

IUPAC2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid
SMILESCOc1ccc2c(c(CC(=O)O)c(CN(C)C)n2C(=O)c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C22H20ClF3N2O4/c1-27(2)11-16-14(10-18(29)30)19-15(8-9-17(32-3)20(19)22(24,25)26)28(16)21(31)12-4-6-13(23)7-5-12/h4-9H,10-11H2,1-3H3,(H,29,30)
InChIKeySXIBJONMAGJLNJ-UHFFFAOYSA-N
MW468.86 g/mol
LogP4.70
Rot. Bonds6

About 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid

2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid (PubChem CID 46214450) has the molecular formula C22H20ClF3N2O4 and a molecular weight of 468.86 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid
PubChem CID46214450
Molecular FormulaC22H20ClF3N2O4
Molecular Weight468.86 g/mol
Exact Mass468.11
IUPAC Name2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid
SMILESCOc1ccc2c(c(CC(=O)O)c(CN(C)C)n2C(=O)c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C22H20ClF3N2O4/c1-27(2)11-16-14(10-18(29)30)19-15(8-9-17(32-3)20(19)22(24,25)26)28(16)21(31)12-4-6-13(23)7-5-12/h4-9H,10-11H2,1-3H3,(H,29,30)
InChIKeySXIBJONMAGJLNJ-UHFFFAOYSA-N
XLogP4.70
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.86
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid (CID 46214450) is 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid is COc1ccc2c(c(CC(=O)O)c(CN(C)C)n2C(=O)c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid?
The InChIKey is SXIBJONMAGJLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O4/c1-27(2)11-16-14(10-18(29)30)19-15(8-9-17(32-3)20(19)22(24,25)26)28(16)21(31)12-4-6-13(23)7-5-12/h4-9H,10-11H2,1-3H3,(H,29,30).
What are the key properties of 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid?
2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid has a molecular weight of 468.86 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid is sourced from PubChem (CID 46214450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).