methyl (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pent-4-enoate

C18H22N2O3 — CID 97256616

IUPACmethyl (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pent-4-enoate
SMILESC=C[C@H](C)[C@H](NC(=O)Cc1c(C)[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C18H22N2O3/c1-5-11(2)17(18(22)23-4)20-16(21)10-14-12(3)19-15-9-7-6-8-13(14)15/h5-9,11,17,19H,1,10H2,2-4H3,(H,20,21)/t11-,17-/m0/s1
InChIKeyIVAWMVMXAVBVGC-GTNSWQLSSA-N
MW314.39 g/mol
LogP2.50
Rot. Bonds6

About methyl (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pent-4-enoate

methyl (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pent-4-enoate (PubChem CID 97256616) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is methyl (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pent-4-enoate
PubChem CID97256616
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Namemethyl (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pent-4-enoate
SMILESC=C[C@H](C)[C@H](NC(=O)Cc1c(C)[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C18H22N2O3/c1-5-11(2)17(18(22)23-4)20-16(21)10-14-12(3)19-15-9-7-6-8-13(14)15/h5-9,11,17,19H,1,10H2,2-4H3,(H,20,21)/t11-,17-/m0/s1
InChIKeyIVAWMVMXAVBVGC-GTNSWQLSSA-N
XLogP2.50
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pent-4-enoate with MolForge

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Related Compounds

(2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid
CID 119194327
N-(4-hydroxybutan-2-yl)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 81042798
N-(2-aminopropyl)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 110833859
N-[(1S)-1-(5-methylfuran-2-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)acetamide
CID 51935996
methyl 2-[(2-methyl-1H-indol-3-yl)methyl]prop-2-enoate
CID 15946262
2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid
CID 43630780
N-(2,3-dihydroxypropyl)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 66175804
N-(3-hydroxy-2-methylpropyl)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 65036979
2-(2-methyl-1H-indol-3-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]acetamide
CID 60555655
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-methyl-1H-indole-3-carboxylate
CID 18098806
2-(2-methyl-1H-indol-3-yl)-N-(2-methylprop-2-enyl)acetamide
CID 114619029
N-[(2-methoxyphenyl)methyl]-2-(2-methyl-1H-indol-3-yl)acetamide
CID 31886769

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pent-4-enoate?
The IUPAC name of methyl (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pent-4-enoate (CID 97256616) is methyl (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pent-4-enoate.
What is the SMILES notation for methyl (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pent-4-enoate?
The canonical SMILES for methyl (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pent-4-enoate is C=C[C@H](C)[C@H](NC(=O)Cc1c(C)[nH]c2ccccc12)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pent-4-enoate?
The InChIKey is IVAWMVMXAVBVGC-GTNSWQLSSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-5-11(2)17(18(22)23-4)20-16(21)10-14-12(3)19-15-9-7-6-8-13(14)15/h5-9,11,17,19H,1,10H2,2-4H3,(H,20,21)/t11-,17-/m0/s1.
What are the key properties of methyl (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pent-4-enoate?
methyl (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pent-4-enoate has a molecular weight of 314.39 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pent-4-enoate is sourced from PubChem (CID 97256616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).