5-[[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid

C22H26N2O5 — CID 119222680

IUPAC5-[[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCOCCn1c(C)c(C)c2cc(C(=O)N(C)Cc3cc(C(=O)O)c(C)o3)ccc21
InChIInChI=1S/C22H26N2O5/c1-13-14(2)24(8-9-28-5)20-7-6-16(10-18(13)20)21(25)23(4)12-17-11-19(22(26)27)15(3)29-17/h6-7,10-11H,8-9,12H2,1-5H3,(H,26,27)
InChIKeyFHOYVJHSANRCAB-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.78
Rot. Bonds7

About 5-[[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119222680) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 5-[[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119222680
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name5-[[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCOCCn1c(C)c(C)c2cc(C(=O)N(C)Cc3cc(C(=O)O)c(C)o3)ccc21
InChIInChI=1S/C22H26N2O5/c1-13-14(2)24(8-9-28-5)20-7-6-16(10-18(13)20)21(25)23(4)12-17-11-19(22(26)27)15(3)29-17/h6-7,10-11H,8-9,12H2,1-5H3,(H,26,27)
InChIKeyFHOYVJHSANRCAB-UHFFFAOYSA-N
XLogP3.78
TPSA84.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-methylamino]propanoic acid
CID 119209526
5-[[[4-fluoro-3-(2-methoxyethoxymethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222839
5-[[(4-fluoro-3-methoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 120522880
2-methyl-5-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]furan-3-carboxylic acid
CID 119222034
3-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-propan-2-ylamino]propanoic acid
CID 119207661
2,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-5-carboxylic acid
CID 115942933
5-[[(4-ethoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222002
5-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222009
2-[cyclopropyl-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]propanoic acid
CID 119203397
2-methyl-5-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]furan-3-carboxylic acid
CID 75383714
2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]-2-methylpropanoic acid
CID 86779598
5-[[[4-(dimethylsulfamoyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222465

Frequently Asked Questions

What is the IUPAC name of 5-[[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 119222680) is 5-[[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is COCCn1c(C)c(C)c2cc(C(=O)N(C)Cc3cc(C(=O)O)c(C)o3)ccc21.
What is the InChIKey of 5-[[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is FHOYVJHSANRCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-13-14(2)24(8-9-28-5)20-7-6-16(10-18(13)20)21(25)23(4)12-17-11-19(22(26)27)15(3)29-17/h6-7,10-11H,8-9,12H2,1-5H3,(H,26,27).
What are the key properties of 5-[[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 398.46 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119222680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).