2-[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]ethanamine;2-[2-(5-naphthalen-1-yl-1-naphthalen-2-ylsulfonylindol-3-yl)ethyl]guanidine;dihydrochloride

C57H50Cl2N6O4S2 — CID 159055796

IUPAC2-[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]ethanamine;2-[2-(5-naphthalen-1-yl-1-naphthalen-2-ylsulfonylindol-3-yl)ethyl]guanidine;dihydrochloride
SMILESCl.Cl.NC(N)=NCCc1cn(S(=O)(=O)c2ccc3ccccc3c2)c2ccc(-c3cccc4ccccc34)cc12.NCCc1cn(S(=O)(=O)c2ccccc2)c2ccc(-c3cccc4ccccc34)cc12
InChIInChI=1S/C31H26N4O2S.C26H22N2O2S.2ClH/c32-31(33)34-17-16-25-20-35(38(36,37)26-14-12-21-6-1-2-8-23(21)18-26)30-15-13-24(19-29(25)30)28-11-5-9-22-7-3-4-10-27(22)28;27-16-15-21-18-28(31(29,30)22-9-2-1-3-10-22)26-14-13-20(17-25(21)26)24-12-6-8-19-7-4-5-11-23(19)24;;/h1-15,18-20H,16-17H2,(H4,32,33,34);1-14,17-18H,15-16,27H2;2*1H
InChIKeyJXVPDYKLGDZLMD-UHFFFAOYSA-N
MW1018.11 g/mol
LogP11.71
Rot. Bonds11

About 2-[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]ethanamine;2-[2-(5-naphthalen-1-yl-1-naphthalen-2-ylsulfonylindol-3-yl)ethyl]guanidine;dihydrochloride

2-[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]ethanamine;2-[2-(5-naphthalen-1-yl-1-naphthalen-2-ylsulfonylindol-3-yl)ethyl]guanidine;dihydrochloride (PubChem CID 159055796) has the molecular formula C57H50Cl2N6O4S2 and a molecular weight of 1018.11 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]ethanamine;2-[2-(5-naphthalen-1-yl-1-naphthalen-2-ylsulfonylindol-3-yl)ethyl]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]ethanamine;2-[2-(5-naphthalen-1-yl-1-naphthalen-2-ylsulfonylindol-3-yl)ethyl]guanidine;dihydrochloride
PubChem CID159055796
Molecular FormulaC57H50Cl2N6O4S2
Molecular Weight1018.11 g/mol
Exact Mass1016.27
IUPAC Name2-[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]ethanamine;2-[2-(5-naphthalen-1-yl-1-naphthalen-2-ylsulfonylindol-3-yl)ethyl]guanidine;dihydrochloride
SMILESCl.Cl.NC(N)=NCCc1cn(S(=O)(=O)c2ccc3ccccc3c2)c2ccc(-c3cccc4ccccc34)cc12.NCCc1cn(S(=O)(=O)c2ccccc2)c2ccc(-c3cccc4ccccc34)cc12
InChIInChI=1S/C31H26N4O2S.C26H22N2O2S.2ClH/c32-31(33)34-17-16-25-20-35(38(36,37)26-14-12-21-6-1-2-8-23(21)18-26)30-15-13-24(19-29(25)30)28-11-5-9-22-7-3-4-10-27(22)28;27-16-15-21-18-28(31(29,30)22-9-2-1-3-10-22)26-14-13-20(17-25(21)26)24-12-6-8-19-7-4-5-11-23(19)24;;/h1-15,18-20H,16-17H2,(H4,32,33,34);1-14,17-18H,15-16,27H2;2*1H
InChIKeyJXVPDYKLGDZLMD-UHFFFAOYSA-N
XLogP11.71
TPSA168.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.11
LogP ≤ 511.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]methyl]carbamate
CID 70053570
1-naphthalen-2-ylsulfonylindole-3-carboxamide
CID 16654882
N-[3-(2-aminoethyl)-5-naphthalen-1-ylindol-1-yl]-N-benzylacetamide
CID 70054163
3-[1-(benzenesulfonyl)-5-chloroindol-3-yl]propanoic acid
CID 18449976
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]ethanol
CID 21258558
3-[5-chloro-1-[3-(2-chloro-3-fluorophenyl)phenyl]sulfonylindol-3-yl]propanoic acid
CID 58056572
[1-(benzenesulfonyl)-5-bromoindol-3-yl]methanol
CID 66852224
2-[1-(5-fluoro-1-naphthalen-2-ylsulfonylindol-3-yl)propylideneamino]guanidine
CID 73082585
2-[(E)-1-(1-naphthalen-2-ylsulfonylindol-3-yl)pentylideneamino]guanidine
CID 87969673
3-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]propanoic acid
CID 18449979
3-[1-(benzenesulfonyl)-5-methylindol-3-yl]propanoic acid
CID 18449981
2-[(Z)-[(5-chloro-1-naphthalen-2-ylsulfonylindol-3-yl)-cyclopropylmethylidene]amino]guanidine
CID 87970516

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]ethanamine;2-[2-(5-naphthalen-1-yl-1-naphthalen-2-ylsulfonylindol-3-yl)ethyl]guanidine;dihydrochloride?
The IUPAC name of 2-[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]ethanamine;2-[2-(5-naphthalen-1-yl-1-naphthalen-2-ylsulfonylindol-3-yl)ethyl]guanidine;dihydrochloride (CID 159055796) is 2-[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]ethanamine;2-[2-(5-naphthalen-1-yl-1-naphthalen-2-ylsulfonylindol-3-yl)ethyl]guanidine;dihydrochloride.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]ethanamine;2-[2-(5-naphthalen-1-yl-1-naphthalen-2-ylsulfonylindol-3-yl)ethyl]guanidine;dihydrochloride?
The canonical SMILES for 2-[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]ethanamine;2-[2-(5-naphthalen-1-yl-1-naphthalen-2-ylsulfonylindol-3-yl)ethyl]guanidine;dihydrochloride is Cl.Cl.NC(N)=NCCc1cn(S(=O)(=O)c2ccc3ccccc3c2)c2ccc(-c3cccc4ccccc34)cc12.NCCc1cn(S(=O)(=O)c2ccccc2)c2ccc(-c3cccc4ccccc34)cc12.
What is the InChIKey of 2-[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]ethanamine;2-[2-(5-naphthalen-1-yl-1-naphthalen-2-ylsulfonylindol-3-yl)ethyl]guanidine;dihydrochloride?
The InChIKey is JXVPDYKLGDZLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O2S.C26H22N2O2S.2ClH/c32-31(33)34-17-16-25-20-35(38(36,37)26-14-12-21-6-1-2-8-23(21)18-26)30-15-13-24(19-29(25)30)28-11-5-9-22-7-3-4-10-27(22)28;27-16-15-21-18-28(31(29,30)22-9-2-1-3-10-22)26-14-13-20(17-25(21)26)24-12-6-8-19-7-4-5-11-23(19)24;;/h1-15,18-20H,16-17H2,(H4,32,33,34);1-14,17-18H,15-16,27H2;2*1H.
What are the key properties of 2-[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]ethanamine;2-[2-(5-naphthalen-1-yl-1-naphthalen-2-ylsulfonylindol-3-yl)ethyl]guanidine;dihydrochloride?
2-[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]ethanamine;2-[2-(5-naphthalen-1-yl-1-naphthalen-2-ylsulfonylindol-3-yl)ethyl]guanidine;dihydrochloride has a molecular weight of 1018.11 g/mol, XLogP of 11.71, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]ethanamine;2-[2-(5-naphthalen-1-yl-1-naphthalen-2-ylsulfonylindol-3-yl)ethyl]guanidine;dihydrochloride is sourced from PubChem (CID 159055796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).