ethyl (E)-3-[[(2S)-1-(2-acetamidoacetyl)-2,3-dihydroindole-2-carbonyl]amino]-4-ethoxybut-3-enoate

C21H27N3O6 — CID 122580660

IUPACethyl (E)-3-[[(2S)-1-(2-acetamidoacetyl)-2,3-dihydroindole-2-carbonyl]amino]-4-ethoxybut-3-enoate
SMILESCCO/C=C(\CC(=O)OCC)NC(=O)[C@@H]1Cc2ccccc2N1C(=O)CNC(C)=O
InChIInChI=1S/C21H27N3O6/c1-4-29-13-16(11-20(27)30-5-2)23-21(28)18-10-15-8-6-7-9-17(15)24(18)19(26)12-22-14(3)25/h6-9,13,18H,4-5,10-12H2,1-3H3,(H,22,25)(H,23,28)/b16-13+/t18-/m0/s1
InChIKeyPPJABVIBZQVNCB-QCUIPMNBSA-N
MW417.46 g/mol
LogP1.03
Rot. Bonds9

About ethyl (E)-3-[[(2S)-1-(2-acetamidoacetyl)-2,3-dihydroindole-2-carbonyl]amino]-4-ethoxybut-3-enoate

ethyl (E)-3-[[(2S)-1-(2-acetamidoacetyl)-2,3-dihydroindole-2-carbonyl]amino]-4-ethoxybut-3-enoate (PubChem CID 122580660) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is ethyl (E)-3-[[(2S)-1-(2-acetamidoacetyl)-2,3-dihydroindole-2-carbonyl]amino]-4-ethoxybut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[(2S)-1-(2-acetamidoacetyl)-2,3-dihydroindole-2-carbonyl]amino]-4-ethoxybut-3-enoate
PubChem CID122580660
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Nameethyl (E)-3-[[(2S)-1-(2-acetamidoacetyl)-2,3-dihydroindole-2-carbonyl]amino]-4-ethoxybut-3-enoate
SMILESCCO/C=C(\CC(=O)OCC)NC(=O)[C@@H]1Cc2ccccc2N1C(=O)CNC(C)=O
InChIInChI=1S/C21H27N3O6/c1-4-29-13-16(11-20(27)30-5-2)23-21(28)18-10-15-8-6-7-9-17(15)24(18)19(26)12-22-14(3)25/h6-9,13,18H,4-5,10-12H2,1-3H3,(H,22,25)(H,23,28)/b16-13+/t18-/m0/s1
InChIKeyPPJABVIBZQVNCB-QCUIPMNBSA-N
XLogP1.03
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-[[1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carbonyl]amino]-4-oxobutanoate
CID 122580708
ethyl (2S)-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]acetyl]-2,3-dihydroindole-2-carboxylate
CID 118953350
N-(3-methoxypropyl)-1-propanoyl-2,3-dihydroindole-2-carboxamide
CID 20954507
(2R)-1-[2-(4-ethoxyphenoxy)acetyl]-N-methyl-2,3-dihydroindole-2-carboxamide
CID 41428952
N-(3-methylbutyl)-1-propanoyl-2,3-dihydroindole-2-carboxamide
CID 20954495
(2S)-N-ethyl-1-(2-naphthalen-2-yloxyacetyl)-2,3-dihydroindole-2-carboxamide
CID 41429074
(2S)-1-(2-ethoxyacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 28779680
methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate
CID 86585807
ethyl (2S)-1-(2-oxo-2-phenylacetyl)-2,3-dihydroindole-2-carboxylate
CID 11727048
methyl 1-(3-acetamidopropyl)-2,3-dihydroindole-2-carboxylate
CID 57070963
(2R)-1-acetyl-N-methyl-2,3-dihydroindole-2-carboxamide
CID 40805370
ethyl 1-[(2S)-1-propanoyl-2,3-dihydroindole-2-carbonyl]piperidine-4-carboxylate
CID 92715776

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[[(2S)-1-(2-acetamidoacetyl)-2,3-dihydroindole-2-carbonyl]amino]-4-ethoxybut-3-enoate?
The IUPAC name of ethyl (E)-3-[[(2S)-1-(2-acetamidoacetyl)-2,3-dihydroindole-2-carbonyl]amino]-4-ethoxybut-3-enoate (CID 122580660) is ethyl (E)-3-[[(2S)-1-(2-acetamidoacetyl)-2,3-dihydroindole-2-carbonyl]amino]-4-ethoxybut-3-enoate.
What is the SMILES notation for ethyl (E)-3-[[(2S)-1-(2-acetamidoacetyl)-2,3-dihydroindole-2-carbonyl]amino]-4-ethoxybut-3-enoate?
The canonical SMILES for ethyl (E)-3-[[(2S)-1-(2-acetamidoacetyl)-2,3-dihydroindole-2-carbonyl]amino]-4-ethoxybut-3-enoate is CCO/C=C(\CC(=O)OCC)NC(=O)[C@@H]1Cc2ccccc2N1C(=O)CNC(C)=O.
What is the InChIKey of ethyl (E)-3-[[(2S)-1-(2-acetamidoacetyl)-2,3-dihydroindole-2-carbonyl]amino]-4-ethoxybut-3-enoate?
The InChIKey is PPJABVIBZQVNCB-QCUIPMNBSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-4-29-13-16(11-20(27)30-5-2)23-21(28)18-10-15-8-6-7-9-17(15)24(18)19(26)12-22-14(3)25/h6-9,13,18H,4-5,10-12H2,1-3H3,(H,22,25)(H,23,28)/b16-13+/t18-/m0/s1.
What are the key properties of ethyl (E)-3-[[(2S)-1-(2-acetamidoacetyl)-2,3-dihydroindole-2-carbonyl]amino]-4-ethoxybut-3-enoate?
ethyl (E)-3-[[(2S)-1-(2-acetamidoacetyl)-2,3-dihydroindole-2-carbonyl]amino]-4-ethoxybut-3-enoate has a molecular weight of 417.46 g/mol, XLogP of 1.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[[(2S)-1-(2-acetamidoacetyl)-2,3-dihydroindole-2-carbonyl]amino]-4-ethoxybut-3-enoate is sourced from PubChem (CID 122580660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).