methyl (2R)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]-3-(1H-indol-3-yl)propanoate

C24H26N2O5S — CID 55939911

IUPACmethyl (2R)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C24H26N2O5S/c1-31-24(28)22(14-18-15-25-21-8-3-2-7-20(18)21)26-23(27)11-12-32(29,30)19-10-9-16-5-4-6-17(16)13-19/h2-3,7-10,13,15,22,25H,4-6,11-12,14H2,1H3,(H,26,27)/t22-/m1/s1
InChIKeyAYKRERYNBKAJOF-JOCHJYFZSA-N
MW454.55 g/mol
LogP2.72
Rot. Bonds8

About methyl (2R)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]-3-(1H-indol-3-yl)propanoate

methyl (2R)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]-3-(1H-indol-3-yl)propanoate (PubChem CID 55939911) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is methyl (2R)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]-3-(1H-indol-3-yl)propanoate
PubChem CID55939911
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Namemethyl (2R)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C24H26N2O5S/c1-31-24(28)22(14-18-15-25-21-8-3-2-7-20(18)21)26-23(27)11-12-32(29,30)19-10-9-16-5-4-6-17(16)13-19/h2-3,7-10,13,15,22,25H,4-6,11-12,14H2,1H3,(H,26,27)/t22-/m1/s1
InChIKeyAYKRERYNBKAJOF-JOCHJYFZSA-N
XLogP2.72
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40872866
methyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 78779833
methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 14331853
methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate
CID 78779971
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2R)-2-[[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 46586392
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
methyl (2R)-2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 2562425
methyl 3-(1H-indol-3-yl)-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoate
CID 74631865
N-[(2S)-1-aminopropan-2-yl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanamide
CID 120507153
[2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8914802
methyl (2R)-3-(1H-indol-3-yl)-2-[3-(4-propan-2-ylphenyl)propanoylamino]propanoate
CID 55940416

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2R)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]-3-(1H-indol-3-yl)propanoate (CID 55939911) is methyl (2R)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2R)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCS(=O)(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of methyl (2R)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is AYKRERYNBKAJOF-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-31-24(28)22(14-18-15-25-21-8-3-2-7-20(18)21)26-23(27)11-12-32(29,30)19-10-9-16-5-4-6-17(16)13-19/h2-3,7-10,13,15,22,25H,4-6,11-12,14H2,1H3,(H,26,27)/t22-/m1/s1.
What are the key properties of methyl (2R)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]-3-(1H-indol-3-yl)propanoate?
methyl (2R)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 454.55 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 55939911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).