3-methyl-2-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid

C17H22N2O3 — CID 119211734

IUPAC3-methyl-2-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)Cc1c[nH]c2c(C)cccc12)C(=O)O
InChIInChI=1S/C17H22N2O3/c1-4-10(2)16(17(21)22)19-14(20)8-12-9-18-15-11(3)6-5-7-13(12)15/h5-7,9-10,16,18H,4,8H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyQKVYWFXVKOVMFB-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.63
Rot. Bonds6

About 3-methyl-2-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid

3-methyl-2-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid (PubChem CID 119211734) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-methyl-2-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid
PubChem CID119211734
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name3-methyl-2-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)Cc1c[nH]c2c(C)cccc12)C(=O)O
InChIInChI=1S/C17H22N2O3/c1-4-10(2)16(17(21)22)19-14(20)8-12-9-18-15-11(3)6-5-7-13(12)15/h5-7,9-10,16,18H,4,8H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyQKVYWFXVKOVMFB-UHFFFAOYSA-N
XLogP2.63
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]propanoic acid
CID 119225264
3-methyl-2-[3-(7-methyl-1H-indol-3-yl)propanoylamino]butanoic acid
CID 119170480
3-hydroxy-4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]butanoic acid
CID 138048367
(2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid
CID 55067991
(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid
CID 7094652
(2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid
CID 119194327
2-(7-methyl-1H-indol-3-yl)-N-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)acetamide
CID 75373208
S-sulfanyl (2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanethioate
CID 147372892
(2S,3S)-2-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-methylpentanoic acid
CID 120517444
3-[[2-(7-methyl-1H-indol-3-yl)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190241
(2S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoic acid
CID 61174653
3-(7-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 46737435

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid (CID 119211734) is 3-methyl-2-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid is CCC(C)C(NC(=O)Cc1c[nH]c2c(C)cccc12)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid?
The InChIKey is QKVYWFXVKOVMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-4-10(2)16(17(21)22)19-14(20)8-12-9-18-15-11(3)6-5-7-13(12)15/h5-7,9-10,16,18H,4,8H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 3-methyl-2-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid?
3-methyl-2-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid has a molecular weight of 302.37 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 119211734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).