N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)-1,10a-dihydropyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide

C52H52N6O2S2+2 — CID 89114463

IUPACN-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)-1,10a-dihydropyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide
SMILESCn1cc(-c2cc[n+]3c(c2)C(C)(C)C2CC(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)c4cc(-c6cn(C)c7ccccc67)cc[n+]4-5)=CC=C23)c2ccccc21
InChIInChI=1S/C52H50N6O2S2/c1-51(2)41-27-35(15-17-45(41)57-23-19-33(29-47(51)57)39-31-55(5)43-13-9-7-11-37(39)43)49(59)53-21-25-61-62-26-22-54-50(60)36-16-18-46-42(28-36)52(3,4)48-30-34(20-24-58(46)48)40-32-56(6)44-14-10-8-12-38(40)44/h7-20,23-24,27,29-32,42H,21-22,25-26,28H2,1-6H3/p+2
InChIKeyHOKFJPMRLYXSRY-UHFFFAOYSA-P
MW857.16 g/mol
LogP9.21
Rot. Bonds11

About N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)-1,10a-dihydropyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide

N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)-1,10a-dihydropyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide (PubChem CID 89114463) has the molecular formula C52H52N6O2S2+2 and a molecular weight of 857.16 g/mol. Its IUPAC name is N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)-1,10a-dihydropyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)-1,10a-dihydropyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide
PubChem CID89114463
Molecular FormulaC52H52N6O2S2+2
Molecular Weight857.16 g/mol
Exact Mass856.36
IUPAC NameN-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)-1,10a-dihydropyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide
SMILESCn1cc(-c2cc[n+]3c(c2)C(C)(C)C2CC(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)c4cc(-c6cn(C)c7ccccc67)cc[n+]4-5)=CC=C23)c2ccccc21
InChIInChI=1S/C52H50N6O2S2/c1-51(2)41-27-35(15-17-45(41)57-23-19-33(29-47(51)57)39-31-55(5)43-13-9-7-11-37(39)43)49(59)53-21-25-61-62-26-22-54-50(60)36-16-18-46-42(28-36)52(3,4)48-30-34(20-24-58(46)48)40-32-56(6)44-14-10-8-12-38(40)44/h7-20,23-24,27,29-32,42H,21-22,25-26,28H2,1-6H3/p+2
InChIKeyHOKFJPMRLYXSRY-UHFFFAOYSA-P
XLogP9.21
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.16
LogP ≤ 59.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)-1,10a-dihydropyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)-1,10a-dihydropyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide?
The IUPAC name of N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)-1,10a-dihydropyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide (CID 89114463) is N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)-1,10a-dihydropyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide.
What is the SMILES notation for N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)-1,10a-dihydropyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide?
The canonical SMILES for N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)-1,10a-dihydropyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide is Cn1cc(-c2cc[n+]3c(c2)C(C)(C)C2CC(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)c4cc(-c6cn(C)c7ccccc67)cc[n+]4-5)=CC=C23)c2ccccc21.
What is the InChIKey of N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)-1,10a-dihydropyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide?
The InChIKey is HOKFJPMRLYXSRY-UHFFFAOYSA-P. The full InChI is InChI=1S/C52H50N6O2S2/c1-51(2)41-27-35(15-17-45(41)57-23-19-33(29-47(51)57)39-31-55(5)43-13-9-7-11-37(39)43)49(59)53-21-25-61-62-26-22-54-50(60)36-16-18-46-42(28-36)52(3,4)48-30-34(20-24-58(46)48)40-32-56(6)44-14-10-8-12-38(40)44/h7-20,23-24,27,29-32,42H,21-22,25-26,28H2,1-6H3/p+2.
What are the key properties of N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)-1,10a-dihydropyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide?
N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)-1,10a-dihydropyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide has a molecular weight of 857.16 g/mol, XLogP of 9.21, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)-1,10a-dihydropyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide is sourced from PubChem (CID 89114463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).