N-[1-ethyl-5-[3-[1-ethyl-6-(3-undecylsulfanylpropanoylamino)-2,3-dihydroindol-5-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,3-dihydroindol-1-ium-6-yl]-3-undecylsulfanylpropanamide

C52H79N4O4S2+ — CID 174089504

IUPACN-[1-ethyl-5-[3-[1-ethyl-6-(3-undecylsulfanylpropanoylamino)-2,3-dihydroindol-5-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,3-dihydroindol-1-ium-6-yl]-3-undecylsulfanylpropanamide
SMILESCCCCCCCCCCCSCCC(=O)Nc1cc2c(cc1C1=C(O)C(=c3cc4c(cc3NC(=O)CCSCCCCCCCCCCC)=[N+](CC)CC4)C1=O)CCN2CC
InChIInChI=1S/C52H78N4O4S2/c1-5-9-11-13-15-17-19-21-23-31-61-33-27-47(57)53-43-37-45-39(25-29-55(45)7-3)35-41(43)49-51(59)50(52(49)60)42-36-40-26-30-56(8-4)46(40)38-44(42)54-48(58)28-34-62-32-24-22-20-18-16-14-12-10-6-2/h35-38H,5-34H2,1-4H3,(H2,53,54,57,58,59,60)/p+1
InChIKeyIURMQPWTGMCMOZ-UHFFFAOYSA-O
MW888.36 g/mol
LogP11.02
Rot. Bonds31

About N-[1-ethyl-5-[3-[1-ethyl-6-(3-undecylsulfanylpropanoylamino)-2,3-dihydroindol-5-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,3-dihydroindol-1-ium-6-yl]-3-undecylsulfanylpropanamide

N-[1-ethyl-5-[3-[1-ethyl-6-(3-undecylsulfanylpropanoylamino)-2,3-dihydroindol-5-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,3-dihydroindol-1-ium-6-yl]-3-undecylsulfanylpropanamide (PubChem CID 174089504) has the molecular formula C52H79N4O4S2+ and a molecular weight of 888.36 g/mol. Its IUPAC name is N-[1-ethyl-5-[3-[1-ethyl-6-(3-undecylsulfanylpropanoylamino)-2,3-dihydroindol-5-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,3-dihydroindol-1-ium-6-yl]-3-undecylsulfanylpropanamide.

Molecular Properties

Compound NameN-[1-ethyl-5-[3-[1-ethyl-6-(3-undecylsulfanylpropanoylamino)-2,3-dihydroindol-5-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,3-dihydroindol-1-ium-6-yl]-3-undecylsulfanylpropanamide
PubChem CID174089504
Molecular FormulaC52H79N4O4S2+
Molecular Weight888.36 g/mol
Exact Mass887.55
IUPAC NameN-[1-ethyl-5-[3-[1-ethyl-6-(3-undecylsulfanylpropanoylamino)-2,3-dihydroindol-5-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,3-dihydroindol-1-ium-6-yl]-3-undecylsulfanylpropanamide
SMILESCCCCCCCCCCCSCCC(=O)Nc1cc2c(cc1C1=C(O)C(=c3cc4c(cc3NC(=O)CCSCCCCCCCCCCC)=[N+](CC)CC4)C1=O)CCN2CC
InChIInChI=1S/C52H78N4O4S2/c1-5-9-11-13-15-17-19-21-23-31-61-33-27-47(57)53-43-37-45-39(25-29-55(45)7-3)35-41(43)49-51(59)50(52(49)60)42-36-40-26-30-56(8-4)46(40)38-44(42)54-48(58)28-34-62-32-24-22-20-18-16-14-12-10-6-2/h35-38H,5-34H2,1-4H3,(H2,53,54,57,58,59,60)/p+1
InChIKeyIURMQPWTGMCMOZ-UHFFFAOYSA-O
XLogP11.02
TPSA101.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.36
LogP ≤ 511.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[1-ethyl-5-[3-[1-ethyl-6-(3-undecylsulfanylpropanoylamino)-2,3-dihydroindol-5-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,3-dihydroindol-1-ium-6-yl]-3-undecylsulfanylpropanamide with MolForge

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Related Compounds

3-cyclohexa-1,5-dien-1-yl-N-[(5E)-5-[3-[1-ethyl-6-(3-phenylpropanoylamino)-2,3-dihydroindol-5-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,3-dihydroindol-6-yl]propanamide
CID 170027945
1-[3-(2-ethylhexylsulfanyl)propyl]-3-[5-[3-[6-[3-(2-ethylhexylsulfanyl)propylcarbamoylamino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]urea
CID 174089521
(2,5-dioxopyrrolidin-1-yl) 4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoate
CID 169044175
N-[2-[2-hydroxy-3-(6-octanoylimino-4-piperidin-1-ylcyclohexa-2,4-dien-1-ylidene)-4-oxocyclobuten-1-yl]-5-piperidin-1-ylphenyl]octanamide
CID 158568801
N-[5-[(3Z)-3-[6-(2,2-dimethylpentanoylamino)-1,2,3,3-tetramethyl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpentanamide
CID 119081059
N-[5-[(3Z)-2-hydroxy-4-oxo-3-[2,3,3-trimethyl-6-[3-(octylsulfonylamino)propanoylimino]-1-propan-2-yl-2H-indol-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-3-(octylsulfonylamino)propanamide
CID 153489078
[(1R,4E)-cyclooct-4-en-1-yl] N-[3-[4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoylamino]propyl]carbamate
CID 169044157
N'-hydroxy-N-[(6Z)-6-[2-hydroxy-3-[2-[[4-(hydroxyamino)-4-oxobutanoyl]amino]-4-piperidin-1-ylphenyl]-4-oxocyclobut-2-en-1-ylidene]-3-piperidin-1-ium-1-ylidenecyclohexa-1,4-dien-1-yl]butanediamide
CID 174089548
2-[3,5-bis[2-(3-decylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-decylsulfanylpropanoate
CID 139909118
N',N'-dibutyl-N-[5-[(3E)-3-[(6E)-6-[[2-(dibutylamino)-2-oxoethyl]carbamoylimino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]butanediamide
CID 153489112
3-butylsulfanyl-N-(4-cyano-1-methylpiperidin-4-yl)propanamide
CID 71874736
N-(3-amino-4-chlorophenyl)-3-pentylsulfanylpropanamide
CID 107748453

Frequently Asked Questions

What is the IUPAC name of N-[1-ethyl-5-[3-[1-ethyl-6-(3-undecylsulfanylpropanoylamino)-2,3-dihydroindol-5-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,3-dihydroindol-1-ium-6-yl]-3-undecylsulfanylpropanamide?
The IUPAC name of N-[1-ethyl-5-[3-[1-ethyl-6-(3-undecylsulfanylpropanoylamino)-2,3-dihydroindol-5-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,3-dihydroindol-1-ium-6-yl]-3-undecylsulfanylpropanamide (CID 174089504) is N-[1-ethyl-5-[3-[1-ethyl-6-(3-undecylsulfanylpropanoylamino)-2,3-dihydroindol-5-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,3-dihydroindol-1-ium-6-yl]-3-undecylsulfanylpropanamide.
What is the SMILES notation for N-[1-ethyl-5-[3-[1-ethyl-6-(3-undecylsulfanylpropanoylamino)-2,3-dihydroindol-5-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,3-dihydroindol-1-ium-6-yl]-3-undecylsulfanylpropanamide?
The canonical SMILES for N-[1-ethyl-5-[3-[1-ethyl-6-(3-undecylsulfanylpropanoylamino)-2,3-dihydroindol-5-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,3-dihydroindol-1-ium-6-yl]-3-undecylsulfanylpropanamide is CCCCCCCCCCCSCCC(=O)Nc1cc2c(cc1C1=C(O)C(=c3cc4c(cc3NC(=O)CCSCCCCCCCCCCC)=[N+](CC)CC4)C1=O)CCN2CC.
What is the InChIKey of N-[1-ethyl-5-[3-[1-ethyl-6-(3-undecylsulfanylpropanoylamino)-2,3-dihydroindol-5-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,3-dihydroindol-1-ium-6-yl]-3-undecylsulfanylpropanamide?
The InChIKey is IURMQPWTGMCMOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H78N4O4S2/c1-5-9-11-13-15-17-19-21-23-31-61-33-27-47(57)53-43-37-45-39(25-29-55(45)7-3)35-41(43)49-51(59)50(52(49)60)42-36-40-26-30-56(8-4)46(40)38-44(42)54-48(58)28-34-62-32-24-22-20-18-16-14-12-10-6-2/h35-38H,5-34H2,1-4H3,(H2,53,54,57,58,59,60)/p+1.
What are the key properties of N-[1-ethyl-5-[3-[1-ethyl-6-(3-undecylsulfanylpropanoylamino)-2,3-dihydroindol-5-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,3-dihydroindol-1-ium-6-yl]-3-undecylsulfanylpropanamide?
N-[1-ethyl-5-[3-[1-ethyl-6-(3-undecylsulfanylpropanoylamino)-2,3-dihydroindol-5-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,3-dihydroindol-1-ium-6-yl]-3-undecylsulfanylpropanamide has a molecular weight of 888.36 g/mol, XLogP of 11.02, 31 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-ethyl-5-[3-[1-ethyl-6-(3-undecylsulfanylpropanoylamino)-2,3-dihydroindol-5-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,3-dihydroindol-1-ium-6-yl]-3-undecylsulfanylpropanamide is sourced from PubChem (CID 174089504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).