N-[1-(1H-indol-3-yl)hexan-2-yl]-4-[6-(1H-indol-3-yl)-5-[(2-pyrrolidin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide

C46H58N8O3S2 — CID 126536881

IUPACN-[1-(1H-indol-3-yl)hexan-2-yl]-4-[6-(1H-indol-3-yl)-5-[(2-pyrrolidin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide
SMILESCCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1sc(CCN2CCOCC2)nc1CCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCCC2)s1
InChIInChI=1S/C46H58N8O3S2/c1-2-3-12-34(27-32-29-47-38-16-8-5-14-36(32)38)51-45(56)43-40(52-42(59-43)19-22-53-23-25-57-26-24-53)18-7-4-13-35(28-33-30-48-39-17-9-6-15-37(33)39)50-44(55)41-31-49-46(58-41)54-20-10-11-21-54/h5-6,8-9,14-17,29-31,34-35,47-48H,2-4,7,10-13,18-28H2,1H3,(H,50,55)(H,51,56)
InChIKeyXLEJKTHCZYDXFG-UHFFFAOYSA-N
MW835.16 g/mol
LogP8.32
Rot. Bonds20

About N-[1-(1H-indol-3-yl)hexan-2-yl]-4-[6-(1H-indol-3-yl)-5-[(2-pyrrolidin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide

N-[1-(1H-indol-3-yl)hexan-2-yl]-4-[6-(1H-indol-3-yl)-5-[(2-pyrrolidin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide (PubChem CID 126536881) has the molecular formula C46H58N8O3S2 and a molecular weight of 835.16 g/mol. Its IUPAC name is N-[1-(1H-indol-3-yl)hexan-2-yl]-4-[6-(1H-indol-3-yl)-5-[(2-pyrrolidin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-indol-3-yl)hexan-2-yl]-4-[6-(1H-indol-3-yl)-5-[(2-pyrrolidin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide
PubChem CID126536881
Molecular FormulaC46H58N8O3S2
Molecular Weight835.16 g/mol
Exact Mass834.41
IUPAC NameN-[1-(1H-indol-3-yl)hexan-2-yl]-4-[6-(1H-indol-3-yl)-5-[(2-pyrrolidin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide
SMILESCCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1sc(CCN2CCOCC2)nc1CCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCCC2)s1
InChIInChI=1S/C46H58N8O3S2/c1-2-3-12-34(27-32-29-47-38-16-8-5-14-36(32)38)51-45(56)43-40(52-42(59-43)19-22-53-23-25-57-26-24-53)18-7-4-13-35(28-33-30-48-39-17-9-6-15-37(33)39)50-44(55)41-31-49-46(58-41)54-20-10-11-21-54/h5-6,8-9,14-17,29-31,34-35,47-48H,2-4,7,10-13,18-28H2,1H3,(H,50,55)(H,51,56)
InChIKeyXLEJKTHCZYDXFG-UHFFFAOYSA-N
XLogP8.32
TPSA131.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.16
LogP ≤ 58.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[1-(1H-indol-3-yl)hexan-2-yl]-4-[6-(1H-indol-3-yl)-5-[(2-pyrrolidin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(2-methylpyrazol-3-yl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 135279677
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 126509183
2-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
CID 126509667
2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
CID 118286148
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide;molecular hydrogen
CID 142405211
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazole-5-carboxamide
CID 135262698
N-[1-(1H-indol-3-yl)hexan-2-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole-2-carboxamide
CID 118286090
N-[1-amino-1-butylimino-3-(1H-indol-3-yl)propan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
CID 72948452
2-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
CID 146404496
3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 146860326
1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 149114145
5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 126536774

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-indol-3-yl)hexan-2-yl]-4-[6-(1H-indol-3-yl)-5-[(2-pyrrolidin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-(1H-indol-3-yl)hexan-2-yl]-4-[6-(1H-indol-3-yl)-5-[(2-pyrrolidin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide (CID 126536881) is N-[1-(1H-indol-3-yl)hexan-2-yl]-4-[6-(1H-indol-3-yl)-5-[(2-pyrrolidin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-(1H-indol-3-yl)hexan-2-yl]-4-[6-(1H-indol-3-yl)-5-[(2-pyrrolidin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-(1H-indol-3-yl)hexan-2-yl]-4-[6-(1H-indol-3-yl)-5-[(2-pyrrolidin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide is CCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1sc(CCN2CCOCC2)nc1CCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCCC2)s1.
What is the InChIKey of N-[1-(1H-indol-3-yl)hexan-2-yl]-4-[6-(1H-indol-3-yl)-5-[(2-pyrrolidin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is XLEJKTHCZYDXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N8O3S2/c1-2-3-12-34(27-32-29-47-38-16-8-5-14-36(32)38)51-45(56)43-40(52-42(59-43)19-22-53-23-25-57-26-24-53)18-7-4-13-35(28-33-30-48-39-17-9-6-15-37(33)39)50-44(55)41-31-49-46(58-41)54-20-10-11-21-54/h5-6,8-9,14-17,29-31,34-35,47-48H,2-4,7,10-13,18-28H2,1H3,(H,50,55)(H,51,56).
What are the key properties of N-[1-(1H-indol-3-yl)hexan-2-yl]-4-[6-(1H-indol-3-yl)-5-[(2-pyrrolidin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide?
N-[1-(1H-indol-3-yl)hexan-2-yl]-4-[6-(1H-indol-3-yl)-5-[(2-pyrrolidin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 835.16 g/mol, XLogP of 8.32, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-indol-3-yl)hexan-2-yl]-4-[6-(1H-indol-3-yl)-5-[(2-pyrrolidin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 126536881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).