8-(1H-indol-3-yl)-N-[2-[2-[[8-(1H-indol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide

C50H46N6O2S2+2 — CID 89202324

IUPAC8-(1H-indol-3-yl)-N-[2-[2-[[8-(1H-indol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide
SMILESCC1(C)c2cc(C(=O)NCCSSCCNC(=O)c3ccc4c(c3)C(C)(C)c3cc(-c5c[nH]c6ccccc56)cc[n+]3-4)ccc2-[n+]2ccc(-c3c[nH]c4ccccc34)cc21
InChIInChI=1S/C50H44N6O2S2/c1-49(2)39-25-33(13-15-43(39)55-21-17-31(27-45(49)55)37-29-53-41-11-7-5-9-35(37)41)47(57)51-19-23-59-60-24-20-52-48(58)34-14-16-44-40(26-34)50(3,4)46-28-32(18-22-56(44)46)38-30-54-42-12-8-6-10-36(38)42/h5-18,21-22,25-30H,19-20,23-24H2,1-4H3,(H2,51,52,57,58)/p+2
InChIKeyDPFPAPIQXRSGBU-UHFFFAOYSA-P
MW827.09 g/mol
LogP9.36
Rot. Bonds11

About 8-(1H-indol-3-yl)-N-[2-[2-[[8-(1H-indol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide

8-(1H-indol-3-yl)-N-[2-[2-[[8-(1H-indol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide (PubChem CID 89202324) has the molecular formula C50H46N6O2S2+2 and a molecular weight of 827.09 g/mol. Its IUPAC name is 8-(1H-indol-3-yl)-N-[2-[2-[[8-(1H-indol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide.

Molecular Properties

Compound Name8-(1H-indol-3-yl)-N-[2-[2-[[8-(1H-indol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide
PubChem CID89202324
Molecular FormulaC50H46N6O2S2+2
Molecular Weight827.09 g/mol
Exact Mass826.31
IUPAC Name8-(1H-indol-3-yl)-N-[2-[2-[[8-(1H-indol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide
SMILESCC1(C)c2cc(C(=O)NCCSSCCNC(=O)c3ccc4c(c3)C(C)(C)c3cc(-c5c[nH]c6ccccc56)cc[n+]3-4)ccc2-[n+]2ccc(-c3c[nH]c4ccccc34)cc21
InChIInChI=1S/C50H44N6O2S2/c1-49(2)39-25-33(13-15-43(39)55-21-17-31(27-45(49)55)37-29-53-41-11-7-5-9-35(37)41)47(57)51-19-23-59-60-24-20-52-48(58)34-14-16-44-40(26-34)50(3,4)46-28-32(18-22-56(44)46)38-30-54-42-12-8-6-10-36(38)42/h5-18,21-22,25-30H,19-20,23-24H2,1-4H3,(H2,51,52,57,58)/p+2
InChIKeyDPFPAPIQXRSGBU-UHFFFAOYSA-P
XLogP9.36
TPSA97.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.09
LogP ≤ 59.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-(1H-indol-3-yl)-N-[2-[2-[[8-(1H-indol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide with MolForge

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Related Compounds

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3-(dimethylsulfamoyl)-N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzamide
CID 110295882
N-[2-(1H-indol-3-yl)ethyl]-2H-benzotriazole-5-carboxamide
CID 18532713
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CID 109052528
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CID 2156352
N-(1H-indol-3-yl)-3,3-dimethyl-2-(oxomethylidene)-1-(2-thiophen-3-ylethyl)indole-6-carboxamide
CID 176539209
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N-[2-(1H-indol-3-yl)ethyl]-8-(4-methylpiperazin-1-yl)naphthalene-2-carboxamide
CID 22115646

Frequently Asked Questions

What is the IUPAC name of 8-(1H-indol-3-yl)-N-[2-[2-[[8-(1H-indol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide?
The IUPAC name of 8-(1H-indol-3-yl)-N-[2-[2-[[8-(1H-indol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide (CID 89202324) is 8-(1H-indol-3-yl)-N-[2-[2-[[8-(1H-indol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide.
What is the SMILES notation for 8-(1H-indol-3-yl)-N-[2-[2-[[8-(1H-indol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide?
The canonical SMILES for 8-(1H-indol-3-yl)-N-[2-[2-[[8-(1H-indol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide is CC1(C)c2cc(C(=O)NCCSSCCNC(=O)c3ccc4c(c3)C(C)(C)c3cc(-c5c[nH]c6ccccc56)cc[n+]3-4)ccc2-[n+]2ccc(-c3c[nH]c4ccccc34)cc21.
What is the InChIKey of 8-(1H-indol-3-yl)-N-[2-[2-[[8-(1H-indol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide?
The InChIKey is DPFPAPIQXRSGBU-UHFFFAOYSA-P. The full InChI is InChI=1S/C50H44N6O2S2/c1-49(2)39-25-33(13-15-43(39)55-21-17-31(27-45(49)55)37-29-53-41-11-7-5-9-35(37)41)47(57)51-19-23-59-60-24-20-52-48(58)34-14-16-44-40(26-34)50(3,4)46-28-32(18-22-56(44)46)38-30-54-42-12-8-6-10-36(38)42/h5-18,21-22,25-30H,19-20,23-24H2,1-4H3,(H2,51,52,57,58)/p+2.
What are the key properties of 8-(1H-indol-3-yl)-N-[2-[2-[[8-(1H-indol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide?
8-(1H-indol-3-yl)-N-[2-[2-[[8-(1H-indol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide has a molecular weight of 827.09 g/mol, XLogP of 9.36, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-indol-3-yl)-N-[2-[2-[[8-(1H-indol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide is sourced from PubChem (CID 89202324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).