N-naphthalen-2-yl-2-[(6-nitro-1H-indol-3-yl)methylsulfanyl]acetamide

C21H17N3O3S — CID 8022904

IUPACN-naphthalen-2-yl-2-[(6-nitro-1H-indol-3-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1c[nH]c2cc([N+](=O)[O-])ccc12)Nc1ccc2ccccc2c1
InChIInChI=1S/C21H17N3O3S/c25-21(23-17-6-5-14-3-1-2-4-15(14)9-17)13-28-12-16-11-22-20-10-18(24(26)27)7-8-19(16)20/h1-11,22H,12-13H2,(H,23,25)
InChIKeyMSMCGFBDDCGSIZ-UHFFFAOYSA-N
MW391.45 g/mol
LogP5.10
Rot. Bonds6

About N-naphthalen-2-yl-2-[(6-nitro-1H-indol-3-yl)methylsulfanyl]acetamide

N-naphthalen-2-yl-2-[(6-nitro-1H-indol-3-yl)methylsulfanyl]acetamide (PubChem CID 8022904) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-naphthalen-2-yl-2-[(6-nitro-1H-indol-3-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-naphthalen-2-yl-2-[(6-nitro-1H-indol-3-yl)methylsulfanyl]acetamide
PubChem CID8022904
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC NameN-naphthalen-2-yl-2-[(6-nitro-1H-indol-3-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1c[nH]c2cc([N+](=O)[O-])ccc12)Nc1ccc2ccccc2c1
InChIInChI=1S/C21H17N3O3S/c25-21(23-17-6-5-14-3-1-2-4-15(14)9-17)13-28-12-16-11-22-20-10-18(24(26)27)7-8-19(16)20/h1-11,22H,12-13H2,(H,23,25)
InChIKeyMSMCGFBDDCGSIZ-UHFFFAOYSA-N
XLogP5.10
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.45
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(2-hydroxy-4-nitrophenyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide
CID 17296537
2-benzylsulfanyl-N-naphthalen-2-ylacetamide
CID 2558119
3-(methylsulfanylmethyl)-6-nitro-1H-indole
CID 23245098
N-naphthalen-2-yl-2-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpropylsulfanyl]acetamide
CID 4994531
N-(2-bromo-4-nitrophenyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide
CID 134058100
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2095378
N-(4-fluorophenyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 26561688
N-(2-chloro-5-nitrophenyl)-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 17359160
N-naphthalen-2-yl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343641
N-naphthalen-2-yl-2,4-dinitrobenzamide
CID 3090080
N-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 882447
3-[(4-nitrophenyl)sulfanylmethyl]-1H-indole
CID 134095550

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-2-yl-2-[(6-nitro-1H-indol-3-yl)methylsulfanyl]acetamide?
The IUPAC name of N-naphthalen-2-yl-2-[(6-nitro-1H-indol-3-yl)methylsulfanyl]acetamide (CID 8022904) is N-naphthalen-2-yl-2-[(6-nitro-1H-indol-3-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-naphthalen-2-yl-2-[(6-nitro-1H-indol-3-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-naphthalen-2-yl-2-[(6-nitro-1H-indol-3-yl)methylsulfanyl]acetamide is O=C(CSCc1c[nH]c2cc([N+](=O)[O-])ccc12)Nc1ccc2ccccc2c1.
What is the InChIKey of N-naphthalen-2-yl-2-[(6-nitro-1H-indol-3-yl)methylsulfanyl]acetamide?
The InChIKey is MSMCGFBDDCGSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c25-21(23-17-6-5-14-3-1-2-4-15(14)9-17)13-28-12-16-11-22-20-10-18(24(26)27)7-8-19(16)20/h1-11,22H,12-13H2,(H,23,25).
What are the key properties of N-naphthalen-2-yl-2-[(6-nitro-1H-indol-3-yl)methylsulfanyl]acetamide?
N-naphthalen-2-yl-2-[(6-nitro-1H-indol-3-yl)methylsulfanyl]acetamide has a molecular weight of 391.45 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-2-yl-2-[(6-nitro-1H-indol-3-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 8022904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).