2-[3-(7-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid

C18H24N2O4 — CID 75269590

IUPAC2-[3-(7-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CCn1ccc2cccc(OC)c21)C(=O)O
InChIInChI=1S/C18H24N2O4/c1-4-12(2)16(18(22)23)19-15(21)9-11-20-10-8-13-6-5-7-14(24-3)17(13)20/h5-8,10,12,16H,4,9,11H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyIDOVZEORORBLDX-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.66
Rot. Bonds8

About 2-[3-(7-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid

2-[3-(7-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid (PubChem CID 75269590) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[3-(7-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(7-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid
PubChem CID75269590
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name2-[3-(7-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CCn1ccc2cccc(OC)c21)C(=O)O
InChIInChI=1S/C18H24N2O4/c1-4-12(2)16(18(22)23)19-15(21)9-11-20-10-8-13-6-5-7-14(24-3)17(13)20/h5-8,10,12,16H,4,9,11H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyIDOVZEORORBLDX-UHFFFAOYSA-N
XLogP2.66
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-2-[3-(5-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid
CID 124647642
(2S)-2-[3-(2-methoxyphenyl)propanoylamino]-3-methylpentanoic acid
CID 61172911
2-(7-methoxyindol-1-yl)-N-(1-phenylethyl)acetamide
CID 42653944
2-(7-methoxyindol-1-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 39331953
(2S,3R)-2-[3-(5-bromoindol-1-yl)propanoylamino]-3-methylpentanoic acid
CID 45490726
(2R,3S)-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-3-methylpentanoic acid
CID 98851400
(2S)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid
CID 61172899
2-(7-methoxyindol-1-yl)-N-[(2S)-5-phenylpentan-2-yl]acetamide
CID 97161769
(2S,3S)-3-methyl-2-[[2-(2-methylindol-1-yl)acetyl]amino]pentanoic acid
CID 119194405
2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylpentanoic acid
CID 119211962
N-(2-methoxyethyl)-2-(7-methoxyindol-1-yl)acetamide
CID 39315359
(2S,3S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylpentanoic acid
CID 119194209

Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[3-(7-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid (CID 75269590) is 2-[3-(7-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[3-(7-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[3-(7-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CCn1ccc2cccc(OC)c21)C(=O)O.
What is the InChIKey of 2-[3-(7-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid?
The InChIKey is IDOVZEORORBLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-4-12(2)16(18(22)23)19-15(21)9-11-20-10-8-13-6-5-7-14(24-3)17(13)20/h5-8,10,12,16H,4,9,11H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 2-[3-(7-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid?
2-[3-(7-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid has a molecular weight of 332.40 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 75269590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).