2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone

C18H16N6O3S — CID 37326304

IUPAC2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)N2CCc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C18H16N6O3S/c1-12-2-4-14(5-3-12)23-18(19-20-21-23)28-11-17(25)22-9-8-13-10-15(24(26)27)6-7-16(13)22/h2-7,10H,8-9,11H2,1H3
InChIKeyAWJVPGLVOOJUFG-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.56
Rot. Bonds5

About 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone

2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone (PubChem CID 37326304) has the molecular formula C18H16N6O3S and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
PubChem CID37326304
Molecular FormulaC18H16N6O3S
Molecular Weight396.43 g/mol
Exact Mass396.10
IUPAC Name2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)N2CCc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C18H16N6O3S/c1-12-2-4-14(5-3-12)23-18(19-20-21-23)28-11-17(25)22-9-8-13-10-15(24(26)27)6-7-16(13)22/h2-7,10H,8-9,11H2,1H3
InChIKeyAWJVPGLVOOJUFG-UHFFFAOYSA-N
XLogP2.56
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37159464
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 55450071
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 52558632
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 27190839
N-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 27355024
1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 3584767
2-naphthalen-2-ylsulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 27355487
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 26964253
2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 18102373
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 9407673
(3S)-2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2413815
3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 2782274

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone (CID 37326304) is 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone is Cc1ccc(-n2nnnc2SCC(=O)N2CCc3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is AWJVPGLVOOJUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S/c1-12-2-4-14(5-3-12)23-18(19-20-21-23)28-11-17(25)22-9-8-13-10-15(24(26)27)6-7-16(13)22/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone?
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 396.43 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 37326304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).