ethyl (E)-4-[(5-ethyl-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate

C22H27N3O4 — CID 20595646

IUPACethyl (E)-4-[(5-ethyl-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
SMILESCCOC(=O)/C=C/C(CC1CCNC1=O)NC(=O)c1cc2cc(CC)ccc2[nH]1
InChIInChI=1S/C22H27N3O4/c1-3-14-5-7-18-16(11-14)13-19(25-18)22(28)24-17(6-8-20(26)29-4-2)12-15-9-10-23-21(15)27/h5-8,11,13,15,17,25H,3-4,9-10,12H2,1-2H3,(H,23,27)(H,24,28)/b8-6+
InChIKeyNCUTVESFPAXGMF-SOFGYWHQSA-N
MW397.48 g/mol
LogP2.47
Rot. Bonds8

About ethyl (E)-4-[(5-ethyl-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate

ethyl (E)-4-[(5-ethyl-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate (PubChem CID 20595646) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl (E)-4-[(5-ethyl-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(5-ethyl-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
PubChem CID20595646
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Nameethyl (E)-4-[(5-ethyl-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
SMILESCCOC(=O)/C=C/C(CC1CCNC1=O)NC(=O)c1cc2cc(CC)ccc2[nH]1
InChIInChI=1S/C22H27N3O4/c1-3-14-5-7-18-16(11-14)13-19(25-18)22(28)24-17(6-8-20(26)29-4-2)12-15-9-10-23-21(15)27/h5-8,11,13,15,17,25H,3-4,9-10,12H2,1-2H3,(H,23,27)(H,24,28)/b8-6+
InChIKeyNCUTVESFPAXGMF-SOFGYWHQSA-N
XLogP2.47
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 142102628
ethyl (E)-4-[(5-methoxy-1H-indole-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 142102646
ethyl (E)-4-[(5-methoxy-6-phenylmethoxy-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 20595651
ethyl (4S)-4-(naphthalene-2-carbonylamino)-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 91115141
ethyl (E)-4-(1H-benzimidazole-2-carbonylamino)-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 20595618
ethyl (E)-4-[(5-bromo-1-benzofuran-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 20595643
ethyl (E,4S)-4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476907
ethyl (E)-4-[(3-aminonaphthalene-2-carbonyl)amino]-5-(2-oxopiperidin-3-yl)pent-2-enoate
CID 142102634
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;methane
CID 157472085
ethyl (E,4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 137348351
ethyl (E,4S)-4-(2H-chromene-3-carbonylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476908
ethyl (E)-4-[[2-(3-methoxyphenoxy)acetyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 20595623

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(5-ethyl-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
The IUPAC name of ethyl (E)-4-[(5-ethyl-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate (CID 20595646) is ethyl (E)-4-[(5-ethyl-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(5-ethyl-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
The canonical SMILES for ethyl (E)-4-[(5-ethyl-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate is CCOC(=O)/C=C/C(CC1CCNC1=O)NC(=O)c1cc2cc(CC)ccc2[nH]1.
What is the InChIKey of ethyl (E)-4-[(5-ethyl-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
The InChIKey is NCUTVESFPAXGMF-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-3-14-5-7-18-16(11-14)13-19(25-18)22(28)24-17(6-8-20(26)29-4-2)12-15-9-10-23-21(15)27/h5-8,11,13,15,17,25H,3-4,9-10,12H2,1-2H3,(H,23,27)(H,24,28)/b8-6+.
What are the key properties of ethyl (E)-4-[(5-ethyl-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
ethyl (E)-4-[(5-ethyl-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate has a molecular weight of 397.48 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(5-ethyl-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate is sourced from PubChem (CID 20595646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).