N-(1H-indol-6-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide

C29H26N4O2S — CID 19058793

IUPACN-(1H-indol-6-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide
SMILESCC(C)c1ccc(/C=C2\N=C(SCC(=O)Nc3ccc4cc[nH]c4c3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C29H26N4O2S/c1-19(2)21-10-8-20(9-11-21)16-26-28(35)33(24-6-4-3-5-7-24)29(32-26)36-18-27(34)31-23-13-12-22-14-15-30-25(22)17-23/h3-17,19,30H,18H2,1-2H3,(H,31,34)/b26-16-
InChIKeyASJTVGMCZHBNGY-QQXSKIMKSA-N
MW494.62 g/mol
LogP6.41
Rot. Bonds6

About N-(1H-indol-6-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide

N-(1H-indol-6-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide (PubChem CID 19058793) has the molecular formula C29H26N4O2S and a molecular weight of 494.62 g/mol. Its IUPAC name is N-(1H-indol-6-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1H-indol-6-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide
PubChem CID19058793
Molecular FormulaC29H26N4O2S
Molecular Weight494.62 g/mol
Exact Mass494.18
IUPAC NameN-(1H-indol-6-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide
SMILESCC(C)c1ccc(/C=C2\N=C(SCC(=O)Nc3ccc4cc[nH]c4c3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C29H26N4O2S/c1-19(2)21-10-8-20(9-11-21)16-26-28(35)33(24-6-4-3-5-7-24)29(32-26)36-18-27(34)31-23-13-12-22-14-15-30-25(22)17-23/h3-17,19,30H,18H2,1-2H3,(H,31,34)/b26-16-
InChIKeyASJTVGMCZHBNGY-QQXSKIMKSA-N
XLogP6.41
TPSA77.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(1H-Indol-5-ylmethyl)-2-(6-methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-acetamide
CID 9801948
N-(1H-Indol-6-ylmethyl)-2-(6-methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-acetamide
CID 9931673
(2E)-3-[4-(tert-butyl)phenyl]-N-indol-6-ylprop-2-enamide
CID 44435882
2-(1H-indol-4-ylimino)-5-propan-2-yl-1,3-thiazolidin-4-one
CID 136060679
2-{[2-(1H-indol-3-ylmethyl)-3-oxo-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl]thio}-N-(3-methoxypropyl)acetamide
CID 3237004
N,N-diethyl-2-{[2-(1H-indol-3-ylmethyl)-3-oxo-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl]thio}acetamide
CID 3245588
N-(2-(1H-indol-3-yl)ethyl)-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3653627
5-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-(1H-indol-3-ylmethyl)-2H-imidazo[1,2-c]quinazolin-3-one
CID 4046734
N-cyclohexyl-2-({2-[(1H-indol-3-yl)methyl]-3-oxo-2H,3H-imidazo[1,2-c]quinazolin-5-yl}sulfanyl)acetamide
CID 4595585
N-(2-fluorophenyl)-2-[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 4966398
N-[2-(1H-indol-3-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5146197
2-[6-ethyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-N-(1H-indol-5-ylmethyl)acetamide
CID 44330754

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-6-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(1H-indol-6-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide (CID 19058793) is N-(1H-indol-6-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1H-indol-6-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1H-indol-6-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide is CC(C)c1ccc(/C=C2\N=C(SCC(=O)Nc3ccc4cc[nH]c4c3)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of N-(1H-indol-6-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide?
The InChIKey is ASJTVGMCZHBNGY-QQXSKIMKSA-N. The full InChI is InChI=1S/C29H26N4O2S/c1-19(2)21-10-8-20(9-11-21)16-26-28(35)33(24-6-4-3-5-7-24)29(32-26)36-18-27(34)31-23-13-12-22-14-15-30-25(22)17-23/h3-17,19,30H,18H2,1-2H3,(H,31,34)/b26-16-.
What are the key properties of N-(1H-indol-6-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide?
N-(1H-indol-6-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide has a molecular weight of 494.62 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-6-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 19058793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).