2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone

C27H26N4O3S — CID 5070032

IUPAC2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H26N4O3S/c32-27(29-16-14-28(15-17-29)22-6-2-1-3-7-22)20-35-26-19-30(25-9-5-4-8-24(25)26)18-21-10-12-23(13-11-21)31(33)34/h1-13,19H,14-18,20H2
InChIKeyIJCQWCBHDVSSFO-UHFFFAOYSA-N
MW486.60 g/mol
LogP5.04
Rot. Bonds7

About 2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone

2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 5070032) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is 2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID5070032
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H26N4O3S/c32-27(29-16-14-28(15-17-29)22-6-2-1-3-7-22)20-35-26-19-30(25-9-5-4-8-24(25)26)18-21-10-12-23(13-11-21)31(33)34/h1-13,19H,14-18,20H2
InChIKeyIJCQWCBHDVSSFO-UHFFFAOYSA-N
XLogP5.04
TPSA71.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 42801412
1-[(4-nitrophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole
CID 23734789
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
CID 9161002
1-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one
CID 46254020
2-[3-[(4-nitrophenyl)methylsulfanyl]indol-1-yl]-1-pyrrolidin-1-ylethanone
CID 18563338
2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-piperidin-1-ylethanone
CID 4548690
N-(2,3-dimethylphenyl)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4181448
ethyl 4-[2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate
CID 23827061
2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 3920924
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 98425724
3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285062
1-[(2-chlorophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole
CID 4150110

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone (CID 5070032) is 2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone is O=C(CSc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is IJCQWCBHDVSSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c32-27(29-16-14-28(15-17-29)22-6-2-1-3-7-22)20-35-26-19-30(25-9-5-4-8-24(25)26)18-21-10-12-23(13-11-21)31(33)34/h1-13,19H,14-18,20H2.
What are the key properties of 2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 486.60 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 5070032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).