methyl 3-(1H-indol-3-yl)-2-[[(E)-5-methylhex-2-enoyl]amino]propanoate

C19H24N2O3 — CID 6161985

IUPACmethyl 3-(1H-indol-3-yl)-2-[[(E)-5-methylhex-2-enoyl]amino]propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)/C=C/CC(C)C
InChIInChI=1S/C19H24N2O3/c1-13(2)7-6-10-18(22)21-17(19(23)24-3)11-14-12-20-16-9-5-4-8-15(14)16/h4-6,8-10,12-13,17,20H,7,11H2,1-3H3,(H,21,22)/b10-6+
InChIKeyKRZDBXJGXMHTMF-UXBLZVDNSA-N
MW328.41 g/mol
LogP2.97
Rot. Bonds7

About methyl 3-(1H-indol-3-yl)-2-[[(E)-5-methylhex-2-enoyl]amino]propanoate

methyl 3-(1H-indol-3-yl)-2-[[(E)-5-methylhex-2-enoyl]amino]propanoate (PubChem CID 6161985) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is methyl 3-(1H-indol-3-yl)-2-[[(E)-5-methylhex-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(1H-indol-3-yl)-2-[[(E)-5-methylhex-2-enoyl]amino]propanoate
PubChem CID6161985
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Namemethyl 3-(1H-indol-3-yl)-2-[[(E)-5-methylhex-2-enoyl]amino]propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)/C=C/CC(C)C
InChIInChI=1S/C19H24N2O3/c1-13(2)7-6-10-18(22)21-17(19(23)24-3)11-14-12-20-16-9-5-4-8-15(14)16/h4-6,8-10,12-13,17,20H,7,11H2,1-3H3,(H,21,22)/b10-6+
InChIKeyKRZDBXJGXMHTMF-UXBLZVDNSA-N
XLogP2.97
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
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methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
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methyl (2R)-3-(1H-indol-3-yl)-2-(3-phenylbut-2-enoylamino)propanoate
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methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
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methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
methyl 3-(1H-indol-3-yl)-2-[[(2R)-2-phenylpropanoyl]amino]propanoate
CID 10337941
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-indol-3-yl)-2-[[(E)-5-methylhex-2-enoyl]amino]propanoate?
The IUPAC name of methyl 3-(1H-indol-3-yl)-2-[[(E)-5-methylhex-2-enoyl]amino]propanoate (CID 6161985) is methyl 3-(1H-indol-3-yl)-2-[[(E)-5-methylhex-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl 3-(1H-indol-3-yl)-2-[[(E)-5-methylhex-2-enoyl]amino]propanoate?
The canonical SMILES for methyl 3-(1H-indol-3-yl)-2-[[(E)-5-methylhex-2-enoyl]amino]propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)/C=C/CC(C)C.
What is the InChIKey of methyl 3-(1H-indol-3-yl)-2-[[(E)-5-methylhex-2-enoyl]amino]propanoate?
The InChIKey is KRZDBXJGXMHTMF-UXBLZVDNSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-13(2)7-6-10-18(22)21-17(19(23)24-3)11-14-12-20-16-9-5-4-8-15(14)16/h4-6,8-10,12-13,17,20H,7,11H2,1-3H3,(H,21,22)/b10-6+.
What are the key properties of methyl 3-(1H-indol-3-yl)-2-[[(E)-5-methylhex-2-enoyl]amino]propanoate?
methyl 3-(1H-indol-3-yl)-2-[[(E)-5-methylhex-2-enoyl]amino]propanoate has a molecular weight of 328.41 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-indol-3-yl)-2-[[(E)-5-methylhex-2-enoyl]amino]propanoate is sourced from PubChem (CID 6161985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).