2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid

C21H20ClFN2O4 — CID 46214287

IUPAC2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(CN(C)C)n(C(=O)c3ccc(Cl)cc3)c2cc1F
InChIInChI=1S/C21H20ClFN2O4/c1-24(2)11-18-15(9-20(26)27)14-8-19(29-3)16(23)10-17(14)25(18)21(28)12-4-6-13(22)7-5-12/h4-8,10H,9,11H2,1-3H3,(H,26,27)
InChIKeySIVYTCQYFGRUGL-UHFFFAOYSA-N
MW418.85 g/mol
LogP3.82
Rot. Bonds6

About 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid

2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid (PubChem CID 46214287) has the molecular formula C21H20ClFN2O4 and a molecular weight of 418.85 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid
PubChem CID46214287
Molecular FormulaC21H20ClFN2O4
Molecular Weight418.85 g/mol
Exact Mass418.11
IUPAC Name2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(CN(C)C)n(C(=O)c3ccc(Cl)cc3)c2cc1F
InChIInChI=1S/C21H20ClFN2O4/c1-24(2)11-18-15(9-20(26)27)14-8-19(29-3)16(23)10-17(14)25(18)21(28)12-4-6-13(22)7-5-12/h4-8,10H,9,11H2,1-3H3,(H,26,27)
InChIKeySIVYTCQYFGRUGL-UHFFFAOYSA-N
XLogP3.82
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 53.82
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]-6-fluoro-5-methoxyindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid (CID 46214287) is 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid is COc1cc2c(CC(=O)O)c(CN(C)C)n(C(=O)c3ccc(Cl)cc3)c2cc1F.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid?
The InChIKey is SIVYTCQYFGRUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O4/c1-24(2)11-18-15(9-20(26)27)14-8-19(29-3)16(23)10-17(14)25(18)21(28)12-4-6-13(22)7-5-12/h4-8,10H,9,11H2,1-3H3,(H,26,27).
What are the key properties of 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid?
2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid has a molecular weight of 418.85 g/mol, XLogP of 3.82, 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]-6-fluoro-5-methoxyindol-3-yl]acetic acid is sourced from PubChem (CID 46214287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).