ethyl 5-[[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]pentanoate

C22H30N4O5 — CID 10574660

IUPACethyl 5-[[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]pentanoate
SMILESCCOC(=O)CCCCNC(=O)c1cc2cc(/C(N)=N\C(=O)OC(C)(C)C)ccc2[nH]1
InChIInChI=1S/C22H30N4O5/c1-5-30-18(27)8-6-7-11-24-20(28)17-13-15-12-14(9-10-16(15)25-17)19(23)26-21(29)31-22(2,3)4/h9-10,12-13,25H,5-8,11H2,1-4H3,(H,24,28)(H2,23,26,29)
InChIKeyTUTWVNIFHMUFTQ-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.27
Rot. Bonds8

About ethyl 5-[[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]pentanoate

ethyl 5-[[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]pentanoate (PubChem CID 10574660) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is ethyl 5-[[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl 5-[[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]pentanoate
PubChem CID10574660
Molecular FormulaC22H30N4O5
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Nameethyl 5-[[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]pentanoate
SMILESCCOC(=O)CCCCNC(=O)c1cc2cc(/C(N)=N\C(=O)OC(C)(C)C)ccc2[nH]1
InChIInChI=1S/C22H30N4O5/c1-5-30-18(27)8-6-7-11-24-20(28)17-13-15-12-14(9-10-16(15)25-17)19(23)26-21(29)31-22(2,3)4/h9-10,12-13,25H,5-8,11H2,1-4H3,(H,24,28)(H2,23,26,29)
InChIKeyTUTWVNIFHMUFTQ-UHFFFAOYSA-N
XLogP3.27
TPSA135.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 5-[[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]pentanoate with MolForge

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Related Compounds

ethyl 3-[4-[[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]methyl]phenyl]propanoate
CID 23228296
2-butyl-7-[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]heptanoic acid
CID 22953222
ethyl 5-[(5-cyano-1H-indole-2-carbonyl)amino]pentanoate
CID 10805139
ethyl 4-[(5-fluoro-1H-indole-2-carbonyl)amino]butanoate
CID 37254903
tert-butyl 7-[(5-carbamothioyl-1H-indole-2-carbonyl)amino]-3-ethylheptanoate
CID 10741349
ethyl 6-[(4-hydroxybenzoyl)amino]hexanoate
CID 23657410
ethyl 4-[(4-carbamoylbenzoyl)amino]butanoate
CID 37260222
ethyl 3-[4-[[(5-carbamothioyl-1H-indole-2-carbonyl)amino]methyl]phenyl]propanoate
CID 10811487
ethyl 2-[4-[(5-cyano-1H-indole-2-carbonyl)amino]butanoylamino]acetate
CID 10618238
methyl 6-(1H-indole-2-carbonylamino)hexanoate
CID 43407298
methyl 4-[(5-chloro-1H-indole-2-carbonyl)amino]butanoate
CID 134034219
ethyl 4-[4-(1H-indole-2-carbonylamino)butanoyl]piperazine-1-carboxylate
CID 42568817

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]pentanoate?
The IUPAC name of ethyl 5-[[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]pentanoate (CID 10574660) is ethyl 5-[[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]pentanoate.
What is the SMILES notation for ethyl 5-[[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]pentanoate?
The canonical SMILES for ethyl 5-[[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]pentanoate is CCOC(=O)CCCCNC(=O)c1cc2cc(/C(N)=N\C(=O)OC(C)(C)C)ccc2[nH]1.
What is the InChIKey of ethyl 5-[[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]pentanoate?
The InChIKey is TUTWVNIFHMUFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5/c1-5-30-18(27)8-6-7-11-24-20(28)17-13-15-12-14(9-10-16(15)25-17)19(23)26-21(29)31-22(2,3)4/h9-10,12-13,25H,5-8,11H2,1-4H3,(H,24,28)(H2,23,26,29).
What are the key properties of ethyl 5-[[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]pentanoate?
ethyl 5-[[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]pentanoate has a molecular weight of 430.51 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]pentanoate is sourced from PubChem (CID 10574660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).