N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetamide

C27H30N4O2S — CID 42921072

IUPACN-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetamide
SMILESCOc1ccc(C(CNC(=O)CSc2cc(C)nc(C(C)C)n2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H30N4O2S/c1-17(2)27-30-18(3)13-26(31-27)34-16-25(32)29-14-22(19-9-11-20(33-4)12-10-19)23-15-28-24-8-6-5-7-21(23)24/h5-13,15,17,22,28H,14,16H2,1-4H3,(H,29,32)
InChIKeyMCSJULOAZLMWNH-UHFFFAOYSA-N
MW474.63 g/mol
LogP5.44
Rot. Bonds9

About N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetamide

N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetamide (PubChem CID 42921072) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetamide
PubChem CID42921072
Molecular FormulaC27H30N4O2S
Molecular Weight474.63 g/mol
Exact Mass474.21
IUPAC NameN-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetamide
SMILESCOc1ccc(C(CNC(=O)CSc2cc(C)nc(C(C)C)n2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H30N4O2S/c1-17(2)27-30-18(3)13-26(31-27)34-16-25(32)29-14-22(19-9-11-20(33-4)12-10-19)23-15-28-24-8-6-5-7-21(23)24/h5-13,15,17,22,28H,14,16H2,1-4H3,(H,29,32)
InChIKeyMCSJULOAZLMWNH-UHFFFAOYSA-N
XLogP5.44
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
CID 43020555
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
CID 31216063
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 9290180
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]butanamide
CID 31818454
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 17014566
2-(3,4-dimethylphenoxy)-N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
CID 35129166
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
CID 24600689
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-1H-pyridin-3-yl)oxy]acetamide
CID 128963531
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 60521295
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]hexanamide
CID 43007542
2-(2,5-dioxopyrrolidin-1-yl)-N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
CID 9006913
2-(4-fluorophenoxy)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
CID 17014560

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetamide (CID 42921072) is N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetamide is COc1ccc(C(CNC(=O)CSc2cc(C)nc(C(C)C)n2)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetamide?
The InChIKey is MCSJULOAZLMWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c1-17(2)27-30-18(3)13-26(31-27)34-16-25(32)29-14-22(19-9-11-20(33-4)12-10-19)23-15-28-24-8-6-5-7-21(23)24/h5-13,15,17,22,28H,14,16H2,1-4H3,(H,29,32).
What are the key properties of N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetamide?
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetamide has a molecular weight of 474.63 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 42921072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).