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

C40H40N4O4 — CID 170027945

IUPAC3-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
SMILESCCN1CCc2cc(C3=C(O)/C(=c4/cc5c(cc4NC(=O)CCC4=CCCC=C4)=NCC5)C3=O)c(NC(=O)CCc3ccccc3)cc21
InChIInChI=1S/C40H40N4O4/c1-2-44-20-18-28-22-30(33(24-34(28)44)43-36(46)16-14-26-11-7-4-8-12-26)38-39(47)37(40(38)48)29-21-27-17-19-41-31(27)23-32(29)42-35(45)15-13-25-9-5-3-6-10-25/h4-5,7-12,21-24,47H,2-3,6,13-20H2,1H3,(H,42,45)(H,43,46)/b37-29+
InChIKeyAXCGFDMSARGIIP-SMTCOIIISA-N
MW640.78 g/mol
LogP5.51
Rot. Bonds10

About 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

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 (PubChem CID 170027945) has the molecular formula C40H40N4O4 and a molecular weight of 640.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID170027945
Molecular FormulaC40H40N4O4
Molecular Weight640.78 g/mol
Exact Mass640.30
IUPAC Name3-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
SMILESCCN1CCc2cc(C3=C(O)/C(=c4/cc5c(cc4NC(=O)CCC4=CCCC=C4)=NCC5)C3=O)c(NC(=O)CCc3ccccc3)cc21
InChIInChI=1S/C40H40N4O4/c1-2-44-20-18-28-22-30(33(24-34(28)44)43-36(46)16-14-26-11-7-4-8-12-26)38-39(47)37(40(38)48)29-21-27-17-19-41-31(27)23-32(29)42-35(45)15-13-25-9-5-3-6-10-25/h4-5,7-12,21-24,47H,2-3,6,13-20H2,1H3,(H,42,45)(H,43,46)/b37-29+
InChIKeyAXCGFDMSARGIIP-SMTCOIIISA-N
XLogP5.51
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
5-(3-cyclohexa-1,5-dien-1-ylpropanoylamino)-2-hydroxybenzoic acid
CID 167095026
N-(1-acetyl-2,3-dihydroindol-5-yl)-3-phenylpropanamide
CID 42424044
N-(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-phenylpropanamide
CID 20933537
3-(1-ethyl-2,3-dihydroindol-6-yl)propanoic acid
CID 115105873
N-[3-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]phenyl]-3-phenylpropanamide
CID 54810873
N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-3-phenylpropanamide
CID 7526319
N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-3-phenylpropanamide
CID 23937897
N-(5-acetamido-2,4-dimethoxyphenyl)-3-phenylpropanamide
CID 6490974
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-phenylpropanamide
CID 18209443
N-[4-(5-acetyl-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl)phenyl]-3-phenylpropanamide
CID 42785029
3-hydroxy-4-(3-phenylpropanoylamino)benzoic acid
CID 60826360

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCc2cc(C3=C(O)/C(=c4/cc5c(cc4NC(=O)CCC4=CCCC=C4)=NCC5)C3=O)c(NC(=O)CCc3ccccc3)cc21.
What is the InChIKey of 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?
The InChIKey is AXCGFDMSARGIIP-SMTCOIIISA-N. The full InChI is InChI=1S/C40H40N4O4/c1-2-44-20-18-28-22-30(33(24-34(28)44)43-36(46)16-14-26-11-7-4-8-12-26)38-39(47)37(40(38)48)29-21-27-17-19-41-31(27)23-32(29)42-35(45)15-13-25-9-5-3-6-10-25/h4-5,7-12,21-24,47H,2-3,6,13-20H2,1H3,(H,42,45)(H,43,46)/b37-29+.
What are the key properties of 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?
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 has a molecular weight of 640.78 g/mol, XLogP of 5.51, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170027945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).