N-[4-(5-chloro-1H-indol-2-yl)-4-oxo-2-sulfanylidenebutyl]-2-(4-propan-2-ylphenoxy)acetamide

C23H23ClN2O3S — CID 160871339

IUPACN-[4-(5-chloro-1H-indol-2-yl)-4-oxo-2-sulfanylidenebutyl]-2-(4-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1ccc(OCC(=O)NCC(=S)CC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1
InChIInChI=1S/C23H23ClN2O3S/c1-14(2)15-3-6-18(7-4-15)29-13-23(28)25-12-19(30)11-22(27)21-10-16-9-17(24)5-8-20(16)26-21/h3-10,14,26H,11-13H2,1-2H3,(H,25,28)
InChIKeyRQIBQQJNUDWPEW-UHFFFAOYSA-N
MW442.97 g/mol
LogP5.08
Rot. Bonds9

About N-[4-(5-chloro-1H-indol-2-yl)-4-oxo-2-sulfanylidenebutyl]-2-(4-propan-2-ylphenoxy)acetamide

N-[4-(5-chloro-1H-indol-2-yl)-4-oxo-2-sulfanylidenebutyl]-2-(4-propan-2-ylphenoxy)acetamide (PubChem CID 160871339) has the molecular formula C23H23ClN2O3S and a molecular weight of 442.97 g/mol. Its IUPAC name is N-[4-(5-chloro-1H-indol-2-yl)-4-oxo-2-sulfanylidenebutyl]-2-(4-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(5-chloro-1H-indol-2-yl)-4-oxo-2-sulfanylidenebutyl]-2-(4-propan-2-ylphenoxy)acetamide
PubChem CID160871339
Molecular FormulaC23H23ClN2O3S
Molecular Weight442.97 g/mol
Exact Mass442.11
IUPAC NameN-[4-(5-chloro-1H-indol-2-yl)-4-oxo-2-sulfanylidenebutyl]-2-(4-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1ccc(OCC(=O)NCC(=S)CC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1
InChIInChI=1S/C23H23ClN2O3S/c1-14(2)15-3-6-18(7-4-15)29-13-23(28)25-12-19(30)11-22(27)21-10-16-9-17(24)5-8-20(16)26-21/h3-10,14,26H,11-13H2,1-2H3,(H,25,28)
InChIKeyRQIBQQJNUDWPEW-UHFFFAOYSA-N
XLogP5.08
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.97
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)-N-[(2-oxo-6-propan-2-yl-1H-quinolin-3-yl)methyl]acetamide
CID 110325570
2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]acetic acid
CID 9157069
N-(2-aminoethyl)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride
CID 119384409
5-chloro-N-[(E)-2-methylpent-2-enyl]-1H-indole-2-carboxamide;2-methylbutane
CID 144935836
2-(4-chlorophenoxy)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 110324899
N-[(4-methoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 1122194
2-(4-chlorophenoxy)-N-[2-(4-ethylpiperazine-1-carbonyl)-1H-indol-5-yl]acetamide
CID 91635156
2-(4-propan-2-ylphenoxy)acetohydrazide
CID 968935
N-butyl-2-(4-propan-2-ylphenoxy)acetamide
CID 17142930
2-(4-propan-2-ylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 39951739
5-chloro-N-(1-hydroxypropan-2-yl)-1H-indole-2-carboxamide
CID 78856647
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-(4-chlorophenoxy)acetamide
CID 62666128

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-chloro-1H-indol-2-yl)-4-oxo-2-sulfanylidenebutyl]-2-(4-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[4-(5-chloro-1H-indol-2-yl)-4-oxo-2-sulfanylidenebutyl]-2-(4-propan-2-ylphenoxy)acetamide (CID 160871339) is N-[4-(5-chloro-1H-indol-2-yl)-4-oxo-2-sulfanylidenebutyl]-2-(4-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[4-(5-chloro-1H-indol-2-yl)-4-oxo-2-sulfanylidenebutyl]-2-(4-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[4-(5-chloro-1H-indol-2-yl)-4-oxo-2-sulfanylidenebutyl]-2-(4-propan-2-ylphenoxy)acetamide is CC(C)c1ccc(OCC(=O)NCC(=S)CC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1.
What is the InChIKey of N-[4-(5-chloro-1H-indol-2-yl)-4-oxo-2-sulfanylidenebutyl]-2-(4-propan-2-ylphenoxy)acetamide?
The InChIKey is RQIBQQJNUDWPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3S/c1-14(2)15-3-6-18(7-4-15)29-13-23(28)25-12-19(30)11-22(27)21-10-16-9-17(24)5-8-20(16)26-21/h3-10,14,26H,11-13H2,1-2H3,(H,25,28).
What are the key properties of N-[4-(5-chloro-1H-indol-2-yl)-4-oxo-2-sulfanylidenebutyl]-2-(4-propan-2-ylphenoxy)acetamide?
N-[4-(5-chloro-1H-indol-2-yl)-4-oxo-2-sulfanylidenebutyl]-2-(4-propan-2-ylphenoxy)acetamide has a molecular weight of 442.97 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-chloro-1H-indol-2-yl)-4-oxo-2-sulfanylidenebutyl]-2-(4-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 160871339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).