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

C16H20N2O5S — CID 125146961

IUPAC2-[cyclopropyl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]acetic acid
SMILESC[C@H]1Cc2cc(C(=O)N(CC(=O)O)C3CC3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C16H20N2O5S/c1-10-7-12-8-11(3-6-14(12)18(10)24(2,22)23)16(21)17(9-15(19)20)13-4-5-13/h3,6,8,10,13H,4-5,7,9H2,1-2H3,(H,19,20)/t10-/m0/s1
InChIKeyAUUIHBPIOQCAFE-JTQLQIEISA-N
MW352.41 g/mol
LogP1.09
Rot. Bonds5

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

2-[cyclopropyl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]acetic acid (PubChem CID 125146961) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-[cyclopropyl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]acetic acid
PubChem CID125146961
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name2-[cyclopropyl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]acetic acid
SMILESC[C@H]1Cc2cc(C(=O)N(CC(=O)O)C3CC3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C16H20N2O5S/c1-10-7-12-8-11(3-6-14(12)18(10)24(2,22)23)16(21)17(9-15(19)20)13-4-5-13/h3,6,8,10,13H,4-5,7,9H2,1-2H3,(H,19,20)/t10-/m0/s1
InChIKeyAUUIHBPIOQCAFE-JTQLQIEISA-N
XLogP1.09
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[cyclopropyl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]acetic acid with MolForge

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Related Compounds

N-cyclohexyl-N-ethyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 55519708
N-cyclohexyl-N-cyclopropyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 55587589
(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 7129137
(2R)-N,2-dimethyl-N-[(4-methylphenyl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 51906979
(2R)-N-[2-(dimethylamino)-2-oxoethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9481018
(2R)-N-cyclopropyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9210140
N,2-dimethyl-1-methylsulfonyl-N-(2-phenoxyethyl)-2,3-dihydroindole-5-carboxamide
CID 51219316
(2S)-N-(3-methoxypropyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452577
(2R)-N-(2-methoxyethyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452572
(2R)-N-(furan-2-ylmethyl)-N,2-dimethyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 27739678
N-[(2,4-dimethylphenyl)methyl]-N,2-dimethyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 18117095
(2S)-N-[(2,4-dimethylphenyl)methyl]-N,2-dimethyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 30796606

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]acetic acid (CID 125146961) is 2-[cyclopropyl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]acetic acid is C[C@H]1Cc2cc(C(=O)N(CC(=O)O)C3CC3)ccc2N1S(C)(=O)=O.
What is the InChIKey of 2-[cyclopropyl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]acetic acid?
The InChIKey is AUUIHBPIOQCAFE-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-10-7-12-8-11(3-6-14(12)18(10)24(2,22)23)16(21)17(9-15(19)20)13-4-5-13/h3,6,8,10,13H,4-5,7,9H2,1-2H3,(H,19,20)/t10-/m0/s1.
What are the key properties of 2-[cyclopropyl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]acetic acid?
2-[cyclopropyl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]acetic acid has a molecular weight of 352.41 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 125146961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).