methyl (2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoate

C20H22N2O3S — CID 33244587

IUPACmethyl (2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESCCc1cc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)sc1C
InChIInChI=1S/C20H22N2O3S/c1-4-13-10-18(26-12(13)2)19(23)22-17(20(24)25-3)9-14-11-21-16-8-6-5-7-15(14)16/h5-8,10-11,17,21H,4,9H2,1-3H3,(H,22,23)/t17-/m1/s1
InChIKeySXVQRDKZBNNRGB-QGZVFWFLSA-N
MW370.47 g/mol
LogP3.61
Rot. Bonds6

About methyl (2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoate

methyl (2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 33244587) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is methyl (2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoate
PubChem CID33244587
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Namemethyl (2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESCCc1cc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)sc1C
InChIInChI=1S/C20H22N2O3S/c1-4-13-10-18(26-12(13)2)19(23)22-17(20(24)25-3)9-14-11-21-16-8-6-5-7-15(14)16/h5-8,10-11,17,21H,4,9H2,1-3H3,(H,22,23)/t17-/m1/s1
InChIKeySXVQRDKZBNNRGB-QGZVFWFLSA-N
XLogP3.61
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 6923544
methyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 78779833
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22418639
[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644765
methyl 2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 75130384
methyl (2S)-2-[[3-acetyloxy-5-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 11146575
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoate (CID 33244587) is methyl (2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoate is CCc1cc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)sc1C.
What is the InChIKey of methyl (2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is SXVQRDKZBNNRGB-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-4-13-10-18(26-12(13)2)19(23)22-17(20(24)25-3)9-14-11-21-16-8-6-5-7-15(14)16/h5-8,10-11,17,21H,4,9H2,1-3H3,(H,22,23)/t17-/m1/s1.
What are the key properties of methyl (2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoate?
methyl (2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 370.47 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 33244587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).