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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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