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

C23H22ClF3N2O4 — CID 46214449

IUPACmethyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate
SMILESCOC(=O)Cc1c(CN(C)C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)c(C(F)(F)F)c12
InChIInChI=1S/C23H22ClF3N2O4/c1-28(2)12-17-15(11-19(30)33-4)20-16(9-10-18(32-3)21(20)23(25,26)27)29(17)22(31)13-5-7-14(24)8-6-13/h5-10H,11-12H2,1-4H3
InChIKeyKMIFKGHKCAUDNX-UHFFFAOYSA-N
MW482.89 g/mol
LogP4.79
Rot. Bonds6

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

methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate (PubChem CID 46214449) has the molecular formula C23H22ClF3N2O4 and a molecular weight of 482.89 g/mol. Its IUPAC name is methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate
PubChem CID46214449
Molecular FormulaC23H22ClF3N2O4
Molecular Weight482.89 g/mol
Exact Mass482.12
IUPAC Namemethyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate
SMILESCOC(=O)Cc1c(CN(C)C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)c(C(F)(F)F)c12
InChIInChI=1S/C23H22ClF3N2O4/c1-28(2)12-17-15(11-19(30)33-4)20-16(9-10-18(32-3)21(20)23(25,26)27)29(17)22(31)13-5-7-14(24)8-6-13/h5-10H,11-12H2,1-4H3
InChIKeyKMIFKGHKCAUDNX-UHFFFAOYSA-N
XLogP4.79
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.89
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate?
The IUPAC name of methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate (CID 46214449) is methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate is COC(=O)Cc1c(CN(C)C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)c(C(F)(F)F)c12.
What is the InChIKey of methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate?
The InChIKey is KMIFKGHKCAUDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N2O4/c1-28(2)12-17-15(11-19(30)33-4)20-16(9-10-18(32-3)21(20)23(25,26)27)29(17)22(31)13-5-7-14(24)8-6-13/h5-10H,11-12H2,1-4H3.
What are the key properties of methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate?
methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate has a molecular weight of 482.89 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate is sourced from PubChem (CID 46214449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).