8-(1-acetylindol-3-yl)-N-[2-[2-[[(2Z,4E)-4-(1-acetylindol-3-yl)-7,7-dimethyl-6-methylidene-1H-1-benzazonin-1-ium-9-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide

C53H54N6O6S4+2 — CID 143779199

IUPAC8-(1-acetylindol-3-yl)-N-[2-[2-[[(2Z,4E)-4-(1-acetylindol-3-yl)-7,7-dimethyl-6-methylidene-1H-1-benzazonin-1-ium-9-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide
SMILESC=C1/C=C(c2cn(C(C)=O)c3ccccc23)\C=C/[NH2+]c2ccc(S(=O)(=O)NCCSSCCNS(=O)(=O)c3ccc4c(c3)C(C)(C)c3cc(-c5cn(C(C)=O)c6ccccc56)cc[n+]3-4)cc2C1(C)C
InChIInChI=1S/C53H53N6O6S4/c1-34-28-37(43-32-58(35(2)60)48-14-10-8-12-41(43)48)20-22-54-47-18-16-39(30-45(47)52(34,4)5)68(62,63)55-23-26-66-67-27-24-56-69(64,65)40-17-19-50-46(31-40)53(6,7)51-29-38(21-25-57(50)51)44-33-59(36(3)61)49-15-11-9-13-42(44)49/h8-22,25,28-33,54-56H,1,23-24,26-27H2,2-7H3/q+1/p+1/b22-20-,37-28+
InChIKeyNCHWCMVFGIVKNB-ZTJYNGIYSA-O
MW999.32 g/mol
LogP8.78
Rot. Bonds13

About 8-(1-acetylindol-3-yl)-N-[2-[2-[[(2Z,4E)-4-(1-acetylindol-3-yl)-7,7-dimethyl-6-methylidene-1H-1-benzazonin-1-ium-9-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide

8-(1-acetylindol-3-yl)-N-[2-[2-[[(2Z,4E)-4-(1-acetylindol-3-yl)-7,7-dimethyl-6-methylidene-1H-1-benzazonin-1-ium-9-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide (PubChem CID 143779199) has the molecular formula C53H54N6O6S4+2 and a molecular weight of 999.32 g/mol. Its IUPAC name is 8-(1-acetylindol-3-yl)-N-[2-[2-[[(2Z,4E)-4-(1-acetylindol-3-yl)-7,7-dimethyl-6-methylidene-1H-1-benzazonin-1-ium-9-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide.

Molecular Properties

Compound Name8-(1-acetylindol-3-yl)-N-[2-[2-[[(2Z,4E)-4-(1-acetylindol-3-yl)-7,7-dimethyl-6-methylidene-1H-1-benzazonin-1-ium-9-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide
PubChem CID143779199
Molecular FormulaC53H54N6O6S4+2
Molecular Weight999.32 g/mol
Exact Mass998.30
IUPAC Name8-(1-acetylindol-3-yl)-N-[2-[2-[[(2Z,4E)-4-(1-acetylindol-3-yl)-7,7-dimethyl-6-methylidene-1H-1-benzazonin-1-ium-9-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide
SMILESC=C1/C=C(c2cn(C(C)=O)c3ccccc23)\C=C/[NH2+]c2ccc(S(=O)(=O)NCCSSCCNS(=O)(=O)c3ccc4c(c3)C(C)(C)c3cc(-c5cn(C(C)=O)c6ccccc56)cc[n+]3-4)cc2C1(C)C
InChIInChI=1S/C53H53N6O6S4/c1-34-28-37(43-32-58(35(2)60)48-14-10-8-12-41(43)48)20-22-54-47-18-16-39(30-45(47)52(34,4)5)68(62,63)55-23-26-66-67-27-24-56-69(64,65)40-17-19-50-46(31-40)53(6,7)51-29-38(21-25-57(50)51)44-33-59(36(3)61)49-15-11-9-13-42(44)49/h8-22,25,28-33,54-56H,1,23-24,26-27H2,2-7H3/q+1/p+1/b22-20-,37-28+
InChIKeyNCHWCMVFGIVKNB-ZTJYNGIYSA-O
XLogP8.78
TPSA156.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.32
LogP ≤ 58.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-(1-acetylindol-3-yl)-N-[2-[2-[[(2Z,4E)-4-(1-acetylindol-3-yl)-7,7-dimethyl-6-methylidene-1H-1-benzazonin-1-ium-9-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide with MolForge

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Related Compounds

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5-Indol-1-ylsulfonyl-7,9-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
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5-(6-Fluoroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258778
9-Methyl-5-(3-methylindol-1-yl)sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258792
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N-Benzyl-2-[5-(pyrrolidine-1-sulfonyl)-1H-indol-1-YL]acetamide
CID 20918781
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N-[2-(4-Methylphenyl)ethyl]-2-[5-(pyrrolidine-1-sulfonyl)-1H-indol-1-YL]acetamide
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Frequently Asked Questions

What is the IUPAC name of 8-(1-acetylindol-3-yl)-N-[2-[2-[[(2Z,4E)-4-(1-acetylindol-3-yl)-7,7-dimethyl-6-methylidene-1H-1-benzazonin-1-ium-9-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide?
The IUPAC name of 8-(1-acetylindol-3-yl)-N-[2-[2-[[(2Z,4E)-4-(1-acetylindol-3-yl)-7,7-dimethyl-6-methylidene-1H-1-benzazonin-1-ium-9-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide (CID 143779199) is 8-(1-acetylindol-3-yl)-N-[2-[2-[[(2Z,4E)-4-(1-acetylindol-3-yl)-7,7-dimethyl-6-methylidene-1H-1-benzazonin-1-ium-9-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide.
What is the SMILES notation for 8-(1-acetylindol-3-yl)-N-[2-[2-[[(2Z,4E)-4-(1-acetylindol-3-yl)-7,7-dimethyl-6-methylidene-1H-1-benzazonin-1-ium-9-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide?
The canonical SMILES for 8-(1-acetylindol-3-yl)-N-[2-[2-[[(2Z,4E)-4-(1-acetylindol-3-yl)-7,7-dimethyl-6-methylidene-1H-1-benzazonin-1-ium-9-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide is C=C1/C=C(c2cn(C(C)=O)c3ccccc23)\C=C/[NH2+]c2ccc(S(=O)(=O)NCCSSCCNS(=O)(=O)c3ccc4c(c3)C(C)(C)c3cc(-c5cn(C(C)=O)c6ccccc56)cc[n+]3-4)cc2C1(C)C.
What is the InChIKey of 8-(1-acetylindol-3-yl)-N-[2-[2-[[(2Z,4E)-4-(1-acetylindol-3-yl)-7,7-dimethyl-6-methylidene-1H-1-benzazonin-1-ium-9-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide?
The InChIKey is NCHWCMVFGIVKNB-ZTJYNGIYSA-O. The full InChI is InChI=1S/C53H53N6O6S4/c1-34-28-37(43-32-58(35(2)60)48-14-10-8-12-41(43)48)20-22-54-47-18-16-39(30-45(47)52(34,4)5)68(62,63)55-23-26-66-67-27-24-56-69(64,65)40-17-19-50-46(31-40)53(6,7)51-29-38(21-25-57(50)51)44-33-59(36(3)61)49-15-11-9-13-42(44)49/h8-22,25,28-33,54-56H,1,23-24,26-27H2,2-7H3/q+1/p+1/b22-20-,37-28+.
What are the key properties of 8-(1-acetylindol-3-yl)-N-[2-[2-[[(2Z,4E)-4-(1-acetylindol-3-yl)-7,7-dimethyl-6-methylidene-1H-1-benzazonin-1-ium-9-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide?
8-(1-acetylindol-3-yl)-N-[2-[2-[[(2Z,4E)-4-(1-acetylindol-3-yl)-7,7-dimethyl-6-methylidene-1H-1-benzazonin-1-ium-9-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide has a molecular weight of 999.32 g/mol, XLogP of 8.78, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-acetylindol-3-yl)-N-[2-[2-[[(2Z,4E)-4-(1-acetylindol-3-yl)-7,7-dimethyl-6-methylidene-1H-1-benzazonin-1-ium-9-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide is sourced from PubChem (CID 143779199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).