1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid

C18H25N3O4 — CID 68761023

IUPAC1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCNC(C)C(=O)NC(C(=O)N1c2ccccc2CC1C(=O)O)C(C)C
InChIInChI=1S/C18H25N3O4/c1-10(2)15(20-16(22)11(3)19-4)17(23)21-13-8-6-5-7-12(13)9-14(21)18(24)25/h5-8,10-11,14-15,19H,9H2,1-4H3,(H,20,22)(H,24,25)
InChIKeySJCSWALYIRCORO-UHFFFAOYSA-N
MW347.42 g/mol
LogP0.78
Rot. Bonds6

About 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid

1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 68761023) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID68761023
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCNC(C)C(=O)NC(C(=O)N1c2ccccc2CC1C(=O)O)C(C)C
InChIInChI=1S/C18H25N3O4/c1-10(2)15(20-16(22)11(3)19-4)17(23)21-13-8-6-5-7-12(13)9-14(21)18(24)25/h5-8,10-11,14-15,19H,9H2,1-4H3,(H,20,22)(H,24,25)
InChIKeySJCSWALYIRCORO-UHFFFAOYSA-N
XLogP0.78
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid (CID 68761023) is 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid is CNC(C)C(=O)NC(C(=O)N1c2ccccc2CC1C(=O)O)C(C)C.
What is the InChIKey of 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is SJCSWALYIRCORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-10(2)15(20-16(22)11(3)19-4)17(23)21-13-8-6-5-7-12(13)9-14(21)18(24)25/h5-8,10-11,14-15,19H,9H2,1-4H3,(H,20,22)(H,24,25).
What are the key properties of 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid?
1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 68761023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).