ethyl (E)-4-[[3-(3,4-dimethylphenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]pent-2-enoate

C28H33N3O5 — CID 18711724

IUPACethyl (E)-4-[[3-(3,4-dimethylphenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]pent-2-enoate
SMILESCCOC(=O)/C=C/C(C)NC(=O)C(Cc1ccc(C)c(C)c1)NC(=O)c1cc2c(OC)cccc2[nH]1
InChIInChI=1S/C28H33N3O5/c1-6-36-26(32)13-11-19(4)29-27(33)23(15-20-12-10-17(2)18(3)14-20)31-28(34)24-16-21-22(30-24)8-7-9-25(21)35-5/h7-14,16,19,23,30H,6,15H2,1-5H3,(H,29,33)(H,31,34)/b13-11+
InChIKeyJYGKTRGYUSENRL-ACCUITESSA-N
MW491.59 g/mol
LogP3.76
Rot. Bonds10

About ethyl (E)-4-[[3-(3,4-dimethylphenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]pent-2-enoate

ethyl (E)-4-[[3-(3,4-dimethylphenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]pent-2-enoate (PubChem CID 18711724) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is ethyl (E)-4-[[3-(3,4-dimethylphenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[3-(3,4-dimethylphenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]pent-2-enoate
PubChem CID18711724
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Nameethyl (E)-4-[[3-(3,4-dimethylphenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]pent-2-enoate
SMILESCCOC(=O)/C=C/C(C)NC(=O)C(Cc1ccc(C)c(C)c1)NC(=O)c1cc2c(OC)cccc2[nH]1
InChIInChI=1S/C28H33N3O5/c1-6-36-26(32)13-11-19(4)29-27(33)23(15-20-12-10-17(2)18(3)14-20)31-28(34)24-16-21-22(30-24)8-7-9-25(21)35-5/h7-14,16,19,23,30H,6,15H2,1-5H3,(H,29,33)(H,31,34)/b13-11+
InChIKeyJYGKTRGYUSENRL-ACCUITESSA-N
XLogP3.76
TPSA109.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-amino-4-[[3-(4-fluorophenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-7-oxohept-2-enoic acid
CID 73458468
ethyl (E)-4-[(3-amino-3-oxopropyl)-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]amino]-4-oxobut-2-enoate
CID 167473261
N-(1-aminopropan-2-yl)-4-methoxy-1H-indole-2-carboxamide
CID 110833457
N-[(2R,3S)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 172948494
methyl 3-(1H-imidazol-5-yl)-2-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoate
CID 175458583
N-[1-[[1-chloro-6-(dimethylamino)-2,6-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 72989602
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 124861217
ethyl (E)-7-amino-4-[[2-[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 20769097
N-[(2S)-1-[(2-amino-2-oxo-1-pyridin-3-ylethyl)amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162478789
N-methoxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-N,N',N'-trimethylpentanediamide
CID 143239747
(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 156847051
N-[(2S)-1-[[(3S)-1-chloro-2-oxo-5-(5-oxo-1H-1,2,4-triazol-4-yl)pentan-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 177146725

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[3-(3,4-dimethylphenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]pent-2-enoate?
The IUPAC name of ethyl (E)-4-[[3-(3,4-dimethylphenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]pent-2-enoate (CID 18711724) is ethyl (E)-4-[[3-(3,4-dimethylphenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]pent-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[3-(3,4-dimethylphenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]pent-2-enoate?
The canonical SMILES for ethyl (E)-4-[[3-(3,4-dimethylphenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]pent-2-enoate is CCOC(=O)/C=C/C(C)NC(=O)C(Cc1ccc(C)c(C)c1)NC(=O)c1cc2c(OC)cccc2[nH]1.
What is the InChIKey of ethyl (E)-4-[[3-(3,4-dimethylphenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]pent-2-enoate?
The InChIKey is JYGKTRGYUSENRL-ACCUITESSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-6-36-26(32)13-11-19(4)29-27(33)23(15-20-12-10-17(2)18(3)14-20)31-28(34)24-16-21-22(30-24)8-7-9-25(21)35-5/h7-14,16,19,23,30H,6,15H2,1-5H3,(H,29,33)(H,31,34)/b13-11+.
What are the key properties of ethyl (E)-4-[[3-(3,4-dimethylphenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]pent-2-enoate?
ethyl (E)-4-[[3-(3,4-dimethylphenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]pent-2-enoate has a molecular weight of 491.59 g/mol, XLogP of 3.76, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[3-(3,4-dimethylphenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]pent-2-enoate is sourced from PubChem (CID 18711724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).