[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate

C20H21N3O7S — CID 2638520

IUPAC[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)O[C@@H](C)C(=O)NC(N)=O
InChIInChI=1S/C20H21N3O7S/c1-12(18(24)22-20(21)26)30-19(25)15-11-14(7-8-17(15)29-2)31(27,28)23-10-9-13-5-3-4-6-16(13)23/h3-8,11-12H,9-10H2,1-2H3,(H3,21,22,24,26)/t12-/m0/s1
InChIKeyOMHLIHWNJKIGDH-LBPRGKRZSA-N
MW447.47 g/mol
LogP1.19
Rot. Bonds6

About [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate (PubChem CID 2638520) has the molecular formula C20H21N3O7S and a molecular weight of 447.47 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
PubChem CID2638520
Molecular FormulaC20H21N3O7S
Molecular Weight447.47 g/mol
Exact Mass447.11
IUPAC Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)O[C@@H](C)C(=O)NC(N)=O
InChIInChI=1S/C20H21N3O7S/c1-12(18(24)22-20(21)26)30-19(25)15-11-14(7-8-17(15)29-2)31(27,28)23-10-9-13-5-3-4-6-16(13)23/h3-8,11-12H,9-10H2,1-2H3,(H3,21,22,24,26)/t12-/m0/s1
InChIKeyOMHLIHWNJKIGDH-LBPRGKRZSA-N
XLogP1.19
TPSA145.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate with MolForge

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Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2638074
5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoic acid
CID 832238
N-(2-amino-2-oxoethyl)-5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzamide
CID 9295743
[2-(ethylcarbamoylamino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 2632427
(4-acetylphenyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 2710037
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7890652
[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 55334797
5-(2,3-dihydroindol-1-ylsulfonyl)-N,N-diethyl-2-methoxybenzamide
CID 33237289
(4-oxo-4-phenylbutyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 42965543
[2-(4-iodoanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 5106302
N-cyclopentyl-5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzamide
CID 9214483
(5-methyl-1,2-oxazol-3-yl)methyl 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 28583082

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate (CID 2638520) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate is COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)O[C@@H](C)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?
The InChIKey is OMHLIHWNJKIGDH-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21N3O7S/c1-12(18(24)22-20(21)26)30-19(25)15-11-14(7-8-17(15)29-2)31(27,28)23-10-9-13-5-3-4-6-16(13)23/h3-8,11-12H,9-10H2,1-2H3,(H3,21,22,24,26)/t12-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate has a molecular weight of 447.47 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate is sourced from PubChem (CID 2638520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).