2-methyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid

C14H18N2O5S — CID 119237207

IUPAC2-methyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid
SMILESCC(CNC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)C(=O)O
InChIInChI=1S/C14H18N2O5S/c1-9(14(18)19)8-15-13(17)11-3-4-12-10(7-11)5-6-16(12)22(2,20)21/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeySXELIFLBTVCULB-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.46
Rot. Bonds5

About 2-methyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid

2-methyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid (PubChem CID 119237207) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 2-methyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid
PubChem CID119237207
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name2-methyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid
SMILESCC(CNC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)C(=O)O
InChIInChI=1S/C14H18N2O5S/c1-9(14(18)19)8-15-13(17)11-3-4-12-10(7-11)5-6-16(12)22(2,20)21/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeySXELIFLBTVCULB-UHFFFAOYSA-N
XLogP0.46
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(ethylamino)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 120652193
N-[2-(2-methylpropanoylamino)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 43012689
2,2-dimethyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid
CID 119249841
N-(3-aminopropyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide;hydrochloride
CID 119406138
N-(3-amino-2-methylpropyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 119995968
2-[2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242130
1-methylsulfonyl-N-(2-phenylsulfanylethyl)-2,3-dihydroindole-5-carboxamide
CID 26444808
N-(2-aminoethyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide;hydrochloride
CID 119382985
1-methylsulfonyl-N-(3-phenylprop-2-ynyl)-2,3-dihydroindole-5-carboxamide
CID 51325795
2-[methyl-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid
CID 119209230
N-[(2S)-1-methoxypropan-2-yl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 40640781
N-benzhydryl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 8777596

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid (CID 119237207) is 2-methyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid is CC(CNC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-methyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid?
The InChIKey is SXELIFLBTVCULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-9(14(18)19)8-15-13(17)11-3-4-12-10(7-11)5-6-16(12)22(2,20)21/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-methyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid?
2-methyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid has a molecular weight of 326.37 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119237207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).