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

C14H18N2O5S — CID 119209230

IUPAC2-[methyl-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O
InChIInChI=1S/C14H18N2O5S/c1-9(14(18)19)15(2)13(17)11-4-5-12-10(8-11)6-7-16(12)22(3,20)21/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)
InChIKeyTUXASKRNMNTVJA-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.55
Rot. Bonds4

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

2-[methyl-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid (PubChem CID 119209230) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 2-[methyl-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid
PubChem CID119209230
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name2-[methyl-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O
InChIInChI=1S/C14H18N2O5S/c1-9(14(18)19)15(2)13(17)11-4-5-12-10(8-11)6-7-16(12)22(3,20)21/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)
InChIKeyTUXASKRNMNTVJA-UHFFFAOYSA-N
XLogP0.55
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-1-methylsulfonyl-N-propan-2-yl-2,3-dihydroindole-5-carboxamide
CID 51323616
2-methyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid
CID 119237207
(2S)-2-methyl-3-[methyl-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]propanoic acid
CID 125145565
N-[2-(2-methylpropanoylamino)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 43012689
N-[(2R)-2-(ethylamino)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 120652193
N-(2-methoxyethyl)-N-(2-methylpropyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 32953929
(1-methylsulfonyl-2,3-dihydroindol-5-yl)-pyrrolidin-1-ylmethanone
CID 4267246
N-methyl-1-methylsulfonyl-N-pyrrolidin-3-yl-2,3-dihydroindole-5-carboxamide
CID 119551449
[(2S)-1-amino-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783625
N-[(2S)-1-methoxypropan-2-yl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 40640781
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9304056
N-[(4-cyanophenyl)methyl]-N-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 39859947

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[methyl-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid (CID 119209230) is 2-[methyl-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[methyl-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[methyl-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid is CC(C(=O)O)N(C)C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O.
What is the InChIKey of 2-[methyl-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid?
The InChIKey is TUXASKRNMNTVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-9(14(18)19)15(2)13(17)11-4-5-12-10(8-11)6-7-16(12)22(3,20)21/h4-5,8-9H,6-7H2,1-3H3,(H,18,19).
What are the key properties of 2-[methyl-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid?
2-[methyl-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid has a molecular weight of 326.37 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119209230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).