N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methyl-2-(2-nitrophenoxy)acetamide

C22H19N3O4S — CID 26821173

IUPACN-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methyl-2-(2-nitrophenoxy)acetamide
SMILESCN(C(=O)COc1ccccc1[N+](=O)[O-])[C@H](c1cccs1)c1c[nH]c2ccccc12
InChIInChI=1S/C22H19N3O4S/c1-24(21(26)14-29-19-10-5-4-9-18(19)25(27)28)22(20-11-6-12-30-20)16-13-23-17-8-3-2-7-15(16)17/h2-13,22-23H,14H2,1H3/t22-/m0/s1
InChIKeyZUKNGDRXCXRVCI-QFIPXVFZSA-N
MW421.48 g/mol
LogP4.76
Rot. Bonds7

About N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methyl-2-(2-nitrophenoxy)acetamide

N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methyl-2-(2-nitrophenoxy)acetamide (PubChem CID 26821173) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methyl-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methyl-2-(2-nitrophenoxy)acetamide
PubChem CID26821173
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC NameN-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methyl-2-(2-nitrophenoxy)acetamide
SMILESCN(C(=O)COc1ccccc1[N+](=O)[O-])[C@H](c1cccs1)c1c[nH]c2ccccc12
InChIInChI=1S/C22H19N3O4S/c1-24(21(26)14-29-19-10-5-4-9-18(19)25(27)28)22(20-11-6-12-30-20)16-13-23-17-8-3-2-7-15(16)17/h2-13,22-23H,14H2,1H3/t22-/m0/s1
InChIKeyZUKNGDRXCXRVCI-QFIPXVFZSA-N
XLogP4.76
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(4-chlorophenoxy)-N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylacetamide
CID 26821155
2-(4-ethylphenoxy)-N-[1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylacetamide
CID 20895193
N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylbutanamide
CID 38997374
N-[1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylbutanamide
CID 43843126
N-[1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylpentanamide
CID 45148699
4-fluoro-N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylbenzamide
CID 26821151
(4R)-4-(1H-indol-3-yl)-4-thiophen-2-ylbutan-2-one
CID 102274489
(2R)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)propan-1-one
CID 7819094
N-[(2-methoxyphenyl)methyl]-2-(2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 8699994
2-[ethyl-[2-(2-nitrophenoxy)acetyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 8960861
N-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-nitropyridin-1-ium-2-amine
CID 9194996
N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-nitropyridin-1-ium-2-amine
CID 9194994

Frequently Asked Questions

What is the IUPAC name of N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methyl-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methyl-2-(2-nitrophenoxy)acetamide (CID 26821173) is N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methyl-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methyl-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methyl-2-(2-nitrophenoxy)acetamide is CN(C(=O)COc1ccccc1[N+](=O)[O-])[C@H](c1cccs1)c1c[nH]c2ccccc12.
What is the InChIKey of N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methyl-2-(2-nitrophenoxy)acetamide?
The InChIKey is ZUKNGDRXCXRVCI-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-24(21(26)14-29-19-10-5-4-9-18(19)25(27)28)22(20-11-6-12-30-20)16-13-23-17-8-3-2-7-15(16)17/h2-13,22-23H,14H2,1H3/t22-/m0/s1.
What are the key properties of N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methyl-2-(2-nitrophenoxy)acetamide?
N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methyl-2-(2-nitrophenoxy)acetamide has a molecular weight of 421.48 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methyl-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 26821173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).