2-[5-[(2-methyl-3-methylsulfanylpropanoyl)amino]indol-1-yl]acetic acid

C15H18N2O3S — CID 119235489

IUPAC2-[5-[(2-methyl-3-methylsulfanylpropanoyl)amino]indol-1-yl]acetic acid
SMILESCSCC(C)C(=O)Nc1ccc2c(ccn2CC(=O)O)c1
InChIInChI=1S/C15H18N2O3S/c1-10(9-21-2)15(20)16-12-3-4-13-11(7-12)5-6-17(13)8-14(18)19/h3-7,10H,8-9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyFBRFOKNAMNKUBT-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.66
Rot. Bonds6

About 2-[5-[(2-methyl-3-methylsulfanylpropanoyl)amino]indol-1-yl]acetic acid

2-[5-[(2-methyl-3-methylsulfanylpropanoyl)amino]indol-1-yl]acetic acid (PubChem CID 119235489) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[5-[(2-methyl-3-methylsulfanylpropanoyl)amino]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(2-methyl-3-methylsulfanylpropanoyl)amino]indol-1-yl]acetic acid
PubChem CID119235489
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name2-[5-[(2-methyl-3-methylsulfanylpropanoyl)amino]indol-1-yl]acetic acid
SMILESCSCC(C)C(=O)Nc1ccc2c(ccn2CC(=O)O)c1
InChIInChI=1S/C15H18N2O3S/c1-10(9-21-2)15(20)16-12-3-4-13-11(7-12)5-6-17(13)8-14(18)19/h3-7,10H,8-9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyFBRFOKNAMNKUBT-UHFFFAOYSA-N
XLogP2.66
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]indol-1-yl]acetic acid
CID 119235594
2-[5-[[2-(2-methoxyethoxy)acetyl]amino]indol-1-yl]acetic acid
CID 119235392
N-(1-ethylindol-5-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 51101765
2-[5-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]indol-1-yl]acetic acid
CID 119235492
2-[5-(5-methoxypentanoylamino)indol-1-yl]acetic acid
CID 119235428
2-[5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]indol-1-yl]acetic acid
CID 119235402
2-[5-[(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)amino]indol-1-yl]acetic acid
CID 119235417
2-methylsulfanyl-N-(1-propylindol-5-yl)acetamide
CID 49498410
3-amino-2-methyl-N-(1-methylindol-5-yl)propanamide
CID 110838398
2-[5-[(2-methyloxolane-2-carbonyl)amino]indol-1-yl]acetic acid
CID 119235436
2-[5-[(5-tert-butyl-1,2-oxazole-3-carbonyl)amino]indol-1-yl]acetic acid
CID 119235412
(2S)-2-amino-4-methylsulfanyl-N-(1-propylindol-5-yl)butanamide;dihydrochloride
CID 119865579

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-methyl-3-methylsulfanylpropanoyl)amino]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(2-methyl-3-methylsulfanylpropanoyl)amino]indol-1-yl]acetic acid (CID 119235489) is 2-[5-[(2-methyl-3-methylsulfanylpropanoyl)amino]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(2-methyl-3-methylsulfanylpropanoyl)amino]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(2-methyl-3-methylsulfanylpropanoyl)amino]indol-1-yl]acetic acid is CSCC(C)C(=O)Nc1ccc2c(ccn2CC(=O)O)c1.
What is the InChIKey of 2-[5-[(2-methyl-3-methylsulfanylpropanoyl)amino]indol-1-yl]acetic acid?
The InChIKey is FBRFOKNAMNKUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-10(9-21-2)15(20)16-12-3-4-13-11(7-12)5-6-17(13)8-14(18)19/h3-7,10H,8-9H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[5-[(2-methyl-3-methylsulfanylpropanoyl)amino]indol-1-yl]acetic acid?
2-[5-[(2-methyl-3-methylsulfanylpropanoyl)amino]indol-1-yl]acetic acid has a molecular weight of 306.39 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-methyl-3-methylsulfanylpropanoyl)amino]indol-1-yl]acetic acid is sourced from PubChem (CID 119235489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).