2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-7-methoxy-3,3-dimethyl-2H-indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid

C29H33F3N4O8 — CID 67139366

IUPAC2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-7-methoxy-3,3-dimethyl-2H-indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C1\c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OC)c2c(c1)C(C)(C)CN2CC(=O)O
InChIInChI=1S/C27H32N4O6.C2HF3O2/c1-6-37-21-9-16-11-30(25(28)17(16)10-18(21)26(35)29-4)12-20(32)15-7-19-24(22(8-15)36-5)31(13-23(33)34)14-27(19,2)3;3-2(4,5)1(6)7/h7-10,28H,6,11-14H2,1-5H3,(H,29,35)(H,33,34);(H,6,7)/b28-25+;
InChIKeyGVRUJXFXVCGDLZ-KZAGWHOFSA-N
MW622.60 g/mol
LogP3.29
Rot. Bonds9

About 2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-7-methoxy-3,3-dimethyl-2H-indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-7-methoxy-3,3-dimethyl-2H-indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 67139366) has the molecular formula C29H33F3N4O8 and a molecular weight of 622.60 g/mol. Its IUPAC name is 2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-7-methoxy-3,3-dimethyl-2H-indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-7-methoxy-3,3-dimethyl-2H-indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID67139366
Molecular FormulaC29H33F3N4O8
Molecular Weight622.60 g/mol
Exact Mass622.23
IUPAC Name2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-7-methoxy-3,3-dimethyl-2H-indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C1\c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OC)c2c(c1)C(C)(C)CN2CC(=O)O
InChIInChI=1S/C27H32N4O6.C2HF3O2/c1-6-37-21-9-16-11-30(25(28)17(16)10-18(21)26(35)29-4)12-20(32)15-7-19-24(22(8-15)36-5)31(13-23(33)34)14-27(19,2)3;3-2(4,5)1(6)7/h7-10,28H,6,11-14H2,1-5H3,(H,29,35)(H,33,34);(H,6,7)/b28-25+;
InChIKeyGVRUJXFXVCGDLZ-KZAGWHOFSA-N
XLogP3.29
TPSA169.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.60
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-7-methoxy-3,3-dimethyl-2H-indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-7-methoxy-3,3-dimethyl-2H-indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-7-methoxy-3,3-dimethyl-2H-indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 67139366) is 2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-7-methoxy-3,3-dimethyl-2H-indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-7-methoxy-3,3-dimethyl-2H-indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-7-methoxy-3,3-dimethyl-2H-indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C1\c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OC)c2c(c1)C(C)(C)CN2CC(=O)O.
What is the InChIKey of 2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-7-methoxy-3,3-dimethyl-2H-indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GVRUJXFXVCGDLZ-KZAGWHOFSA-N. The full InChI is InChI=1S/C27H32N4O6.C2HF3O2/c1-6-37-21-9-16-11-30(25(28)17(16)10-18(21)26(35)29-4)12-20(32)15-7-19-24(22(8-15)36-5)31(13-23(33)34)14-27(19,2)3;3-2(4,5)1(6)7/h7-10,28H,6,11-14H2,1-5H3,(H,29,35)(H,33,34);(H,6,7)/b28-25+;.
What are the key properties of 2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-7-methoxy-3,3-dimethyl-2H-indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-7-methoxy-3,3-dimethyl-2H-indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 622.60 g/mol, XLogP of 3.29, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-7-methoxy-3,3-dimethyl-2H-indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67139366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).