5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid

C28H33ClN2O6 — CID 90024059

IUPAC5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCOc1cc(CN(CC(C)C)C2c3ccc(Cl)cc3CC2C(=O)O)ccc1OCCN1C(=O)CCC1=O
InChIInChI=1S/C28H33ClN2O6/c1-17(2)15-30(27-21-6-5-20(29)13-19(21)14-22(27)28(34)35)16-18-4-7-23(24(12-18)36-3)37-11-10-31-25(32)8-9-26(31)33/h4-7,12-13,17,22,27H,8-11,14-16H2,1-3H3,(H,34,35)
InChIKeyAPOGLUBPNRUAEB-UHFFFAOYSA-N
MW529.03 g/mol
LogP4.33
Rot. Bonds11

About 5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid

5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 90024059) has the molecular formula C28H33ClN2O6 and a molecular weight of 529.03 g/mol. Its IUPAC name is 5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
PubChem CID90024059
Molecular FormulaC28H33ClN2O6
Molecular Weight529.03 g/mol
Exact Mass528.20
IUPAC Name5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCOc1cc(CN(CC(C)C)C2c3ccc(Cl)cc3CC2C(=O)O)ccc1OCCN1C(=O)CCC1=O
InChIInChI=1S/C28H33ClN2O6/c1-17(2)15-30(27-21-6-5-20(29)13-19(21)14-22(27)28(34)35)16-18-4-7-23(24(12-18)36-3)37-11-10-31-25(32)8-9-26(31)33/h4-7,12-13,17,22,27H,8-11,14-16H2,1-3H3,(H,34,35)
InChIKeyAPOGLUBPNRUAEB-UHFFFAOYSA-N
XLogP4.33
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.03
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid?
The IUPAC name of 5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid (CID 90024059) is 5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid.
What is the SMILES notation for 5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid?
The canonical SMILES for 5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid is COc1cc(CN(CC(C)C)C2c3ccc(Cl)cc3CC2C(=O)O)ccc1OCCN1C(=O)CCC1=O.
What is the InChIKey of 5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid?
The InChIKey is APOGLUBPNRUAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O6/c1-17(2)15-30(27-21-6-5-20(29)13-19(21)14-22(27)28(34)35)16-18-4-7-23(24(12-18)36-3)37-11-10-31-25(32)8-9-26(31)33/h4-7,12-13,17,22,27H,8-11,14-16H2,1-3H3,(H,34,35).
What are the key properties of 5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid?
5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 529.03 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 90024059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).