2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-morpholin-4-ylethoxy)indol-3-yl]acetic acid

C24H25ClN2O5 — CID 54584461

IUPAC2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-morpholin-4-ylethoxy)indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(OCCN3CCOCC3)ccc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN2O5/c1-16-20(15-23(28)29)21-14-19(32-13-10-26-8-11-31-12-9-26)6-7-22(21)27(16)24(30)17-2-4-18(25)5-3-17/h2-7,14H,8-13,15H2,1H3,(H,28,29)
InChIKeyONDOXWJNJGJIBS-UHFFFAOYSA-N
MW456.93 g/mol
LogP3.63
Rot. Bonds7

About 2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-morpholin-4-ylethoxy)indol-3-yl]acetic acid

2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-morpholin-4-ylethoxy)indol-3-yl]acetic acid (PubChem CID 54584461) has the molecular formula C24H25ClN2O5 and a molecular weight of 456.93 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-morpholin-4-ylethoxy)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-morpholin-4-ylethoxy)indol-3-yl]acetic acid
PubChem CID54584461
Molecular FormulaC24H25ClN2O5
Molecular Weight456.93 g/mol
Exact Mass456.15
IUPAC Name2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-morpholin-4-ylethoxy)indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(OCCN3CCOCC3)ccc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN2O5/c1-16-20(15-23(28)29)21-14-19(32-13-10-26-8-11-31-12-9-26)6-7-22(21)27(16)24(30)17-2-4-18(25)5-3-17/h2-7,14H,8-13,15H2,1H3,(H,28,29)
InChIKeyONDOXWJNJGJIBS-UHFFFAOYSA-N
XLogP3.63
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-morpholin-4-ylethoxy)indol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-morpholin-4-ylethoxy)indol-3-yl]acetic acid (CID 54584461) is 2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-morpholin-4-ylethoxy)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-morpholin-4-ylethoxy)indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-morpholin-4-ylethoxy)indol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(OCCN3CCOCC3)ccc2n1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-morpholin-4-ylethoxy)indol-3-yl]acetic acid?
The InChIKey is ONDOXWJNJGJIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O5/c1-16-20(15-23(28)29)21-14-19(32-13-10-26-8-11-31-12-9-26)6-7-22(21)27(16)24(30)17-2-4-18(25)5-3-17/h2-7,14H,8-13,15H2,1H3,(H,28,29).
What are the key properties of 2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-morpholin-4-ylethoxy)indol-3-yl]acetic acid?
2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-morpholin-4-ylethoxy)indol-3-yl]acetic acid has a molecular weight of 456.93 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-morpholin-4-ylethoxy)indol-3-yl]acetic acid is sourced from PubChem (CID 54584461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).