N-[5-[2-hydroxy-4-oxo-3-(2,3,3-trimethyl-6-octanoylimino-1-propan-2-yl-2H-indol-5-ylidene)cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]octanamide

C48H70N4O4 — CID 158614415

IUPACN-[5-[2-hydroxy-4-oxo-3-(2,3,3-trimethyl-6-octanoylimino-1-propan-2-yl-2H-indol-5-ylidene)cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]octanamide
SMILESCCCCCCCC(=O)/N=C1\C=C2C(=CC1=C1C(=O)C(c3cc4c(cc3NC(=O)CCCCCCC)N(C(C)C)C(C)C4(C)C)=C1O)C(C)(C)C(C)N2C(C)C
InChIInChI=1S/C48H70N4O4/c1-13-15-17-19-21-23-41(53)49-37-27-39-35(47(9,10)31(7)51(39)29(3)4)25-33(37)43-45(55)44(46(43)56)34-26-36-40(52(30(5)6)32(8)48(36,11)12)28-38(34)50-42(54)24-22-20-18-16-14-2/h25-32,55H,13-24H2,1-12H3,(H,49,53)/b44-34?,50-38+
InChIKeyPWZXJQFSBQVFFT-UCXDQHBDSA-N
MW767.11 g/mol
LogP11.32
Rot. Bonds16

About N-[5-[2-hydroxy-4-oxo-3-(2,3,3-trimethyl-6-octanoylimino-1-propan-2-yl-2H-indol-5-ylidene)cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]octanamide

N-[5-[2-hydroxy-4-oxo-3-(2,3,3-trimethyl-6-octanoylimino-1-propan-2-yl-2H-indol-5-ylidene)cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]octanamide (PubChem CID 158614415) has the molecular formula C48H70N4O4 and a molecular weight of 767.11 g/mol. Its IUPAC name is N-[5-[2-hydroxy-4-oxo-3-(2,3,3-trimethyl-6-octanoylimino-1-propan-2-yl-2H-indol-5-ylidene)cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]octanamide.

Molecular Properties

Compound NameN-[5-[2-hydroxy-4-oxo-3-(2,3,3-trimethyl-6-octanoylimino-1-propan-2-yl-2H-indol-5-ylidene)cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]octanamide
PubChem CID158614415
Molecular FormulaC48H70N4O4
Molecular Weight767.11 g/mol
Exact Mass766.54
IUPAC NameN-[5-[2-hydroxy-4-oxo-3-(2,3,3-trimethyl-6-octanoylimino-1-propan-2-yl-2H-indol-5-ylidene)cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]octanamide
SMILESCCCCCCCC(=O)/N=C1\C=C2C(=CC1=C1C(=O)C(c3cc4c(cc3NC(=O)CCCCCCC)N(C(C)C)C(C)C4(C)C)=C1O)C(C)(C)C(C)N2C(C)C
InChIInChI=1S/C48H70N4O4/c1-13-15-17-19-21-23-41(53)49-37-27-39-35(47(9,10)31(7)51(39)29(3)4)25-33(37)43-45(55)44(46(43)56)34-26-36-40(52(30(5)6)32(8)48(36,11)12)28-38(34)50-42(54)24-22-20-18-16-14-2/h25-32,55H,13-24H2,1-12H3,(H,49,53)/b44-34?,50-38+
InChIKeyPWZXJQFSBQVFFT-UCXDQHBDSA-N
XLogP11.32
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.11
LogP ≤ 511.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[2-hydroxy-4-oxo-3-(2,3,3-trimethyl-6-octanoylimino-1-propan-2-yl-2H-indol-5-ylidene)cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]octanamide with MolForge

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Related Compounds

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
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
N-[5-[3-[6-(2,2-dimethylpropanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]-2,2-dimethylpropanamide
CID 174145724
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
2,2,2-trifluoro-N-[5-[(3E)-2-hydroxy-4-oxo-3-[2,2,3,3-tetramethyl-1-propyl-6-(2,2,2-trifluoroacetyl)iminoindol-5-ylidene]cyclobuten-1-yl]-2,2,3,3-tetramethyl-1-propylindol-6-yl]acetamide
CID 176582811
5-hydroxy-N-(2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl)pentanamide
CID 146564499
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
3-amino-N-(2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl)propanamide
CID 146564761
(4E)-4-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene)-2-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-3-oxocyclobuten-1-olate;(4E)-2-(3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(4E)-2-(2,2-dipentyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dipentyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(5E)-5-[2-hydroxy-3-(6-hydroxy-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-4-oxocyclobut-2-en-1-ylidene]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-one
CID 163669885
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-[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
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[(3E)-3-[6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylimino]-4-(diethylamino)-3-methylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)-4-methylphenyl]propanamide
CID 153489079

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-hydroxy-4-oxo-3-(2,3,3-trimethyl-6-octanoylimino-1-propan-2-yl-2H-indol-5-ylidene)cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]octanamide?
The IUPAC name of N-[5-[2-hydroxy-4-oxo-3-(2,3,3-trimethyl-6-octanoylimino-1-propan-2-yl-2H-indol-5-ylidene)cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]octanamide (CID 158614415) is N-[5-[2-hydroxy-4-oxo-3-(2,3,3-trimethyl-6-octanoylimino-1-propan-2-yl-2H-indol-5-ylidene)cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]octanamide.
What is the SMILES notation for N-[5-[2-hydroxy-4-oxo-3-(2,3,3-trimethyl-6-octanoylimino-1-propan-2-yl-2H-indol-5-ylidene)cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]octanamide?
The canonical SMILES for N-[5-[2-hydroxy-4-oxo-3-(2,3,3-trimethyl-6-octanoylimino-1-propan-2-yl-2H-indol-5-ylidene)cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]octanamide is CCCCCCCC(=O)/N=C1\C=C2C(=CC1=C1C(=O)C(c3cc4c(cc3NC(=O)CCCCCCC)N(C(C)C)C(C)C4(C)C)=C1O)C(C)(C)C(C)N2C(C)C.
What is the InChIKey of N-[5-[2-hydroxy-4-oxo-3-(2,3,3-trimethyl-6-octanoylimino-1-propan-2-yl-2H-indol-5-ylidene)cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]octanamide?
The InChIKey is PWZXJQFSBQVFFT-UCXDQHBDSA-N. The full InChI is InChI=1S/C48H70N4O4/c1-13-15-17-19-21-23-41(53)49-37-27-39-35(47(9,10)31(7)51(39)29(3)4)25-33(37)43-45(55)44(46(43)56)34-26-36-40(52(30(5)6)32(8)48(36,11)12)28-38(34)50-42(54)24-22-20-18-16-14-2/h25-32,55H,13-24H2,1-12H3,(H,49,53)/b44-34?,50-38+.
What are the key properties of N-[5-[2-hydroxy-4-oxo-3-(2,3,3-trimethyl-6-octanoylimino-1-propan-2-yl-2H-indol-5-ylidene)cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]octanamide?
N-[5-[2-hydroxy-4-oxo-3-(2,3,3-trimethyl-6-octanoylimino-1-propan-2-yl-2H-indol-5-ylidene)cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]octanamide has a molecular weight of 767.11 g/mol, XLogP of 11.32, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-hydroxy-4-oxo-3-(2,3,3-trimethyl-6-octanoylimino-1-propan-2-yl-2H-indol-5-ylidene)cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]octanamide is sourced from PubChem (CID 158614415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).