3-(2-nitrophenyl)sulfanyl-1-(pyridin-2-ylmethyl)indole

C20H15N3O2S — CID 66776007

IUPAC3-(2-nitrophenyl)sulfanyl-1-(pyridin-2-ylmethyl)indole
SMILESO=[N+]([O-])c1ccccc1Sc1cn(Cc2ccccn2)c2ccccc12
InChIInChI=1S/C20H15N3O2S/c24-23(25)18-10-3-4-11-19(18)26-20-14-22(13-15-7-5-6-12-21-15)17-9-2-1-8-16(17)20/h1-12,14H,13H2
InChIKeyMVLQXEWEKDDOHO-UHFFFAOYSA-N
MW361.43 g/mol
LogP5.14
Rot. Bonds5

About 3-(2-nitrophenyl)sulfanyl-1-(pyridin-2-ylmethyl)indole

3-(2-nitrophenyl)sulfanyl-1-(pyridin-2-ylmethyl)indole (PubChem CID 66776007) has the molecular formula C20H15N3O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 3-(2-nitrophenyl)sulfanyl-1-(pyridin-2-ylmethyl)indole.

Molecular Properties

Compound Name3-(2-nitrophenyl)sulfanyl-1-(pyridin-2-ylmethyl)indole
PubChem CID66776007
Molecular FormulaC20H15N3O2S
Molecular Weight361.43 g/mol
Exact Mass361.09
IUPAC Name3-(2-nitrophenyl)sulfanyl-1-(pyridin-2-ylmethyl)indole
SMILESO=[N+]([O-])c1ccccc1Sc1cn(Cc2ccccn2)c2ccccc12
InChIInChI=1S/C20H15N3O2S/c24-23(25)18-10-3-4-11-19(18)26-20-14-22(13-15-7-5-6-12-21-15)17-9-2-1-8-16(17)20/h1-12,14H,13H2
InChIKeyMVLQXEWEKDDOHO-UHFFFAOYSA-N
XLogP5.14
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.43
LogP ≤ 55.14
H-Bond Donors ≤ 50
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

[1-[(3-fluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine
CID 66842148
1-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-3-(2-nitrophenyl)sulfanylindol-6-amine;hydrochloride
CID 172755973
N-methyl-3-(2-nitrophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indole-6-carboxamide
CID 58659109
[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]carbamic acid
CID 154195424
2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]ethanol
CID 11633884
N-[3-(2-aminophenyl)sulfanyl-1-(pyridin-2-ylmethyl)indol-6-yl]propanamide
CID 89066878
N-[[1-(pyridin-2-ylmethyl)indol-3-yl]methyl]propan-2-amine
CID 66402503
1-[1-(pyridin-2-ylmethyl)indol-3-yl]butan-2-amine
CID 66405858
1-[(4-nitrophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole
CID 23734789
2-(4-nitroindol-1-yl)-N-(2-pyridin-2-ylethyl)acetamide
CID 71827821
4-(2-nitrophenyl)sulfanylnaphthalen-1-ol
CID 23239241
1-methyl-2-(2-nitrophenyl)sulfanylimidazole
CID 3377097

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)sulfanyl-1-(pyridin-2-ylmethyl)indole?
The IUPAC name of 3-(2-nitrophenyl)sulfanyl-1-(pyridin-2-ylmethyl)indole (CID 66776007) is 3-(2-nitrophenyl)sulfanyl-1-(pyridin-2-ylmethyl)indole.
What is the SMILES notation for 3-(2-nitrophenyl)sulfanyl-1-(pyridin-2-ylmethyl)indole?
The canonical SMILES for 3-(2-nitrophenyl)sulfanyl-1-(pyridin-2-ylmethyl)indole is O=[N+]([O-])c1ccccc1Sc1cn(Cc2ccccn2)c2ccccc12.
What is the InChIKey of 3-(2-nitrophenyl)sulfanyl-1-(pyridin-2-ylmethyl)indole?
The InChIKey is MVLQXEWEKDDOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S/c24-23(25)18-10-3-4-11-19(18)26-20-14-22(13-15-7-5-6-12-21-15)17-9-2-1-8-16(17)20/h1-12,14H,13H2.
What are the key properties of 3-(2-nitrophenyl)sulfanyl-1-(pyridin-2-ylmethyl)indole?
3-(2-nitrophenyl)sulfanyl-1-(pyridin-2-ylmethyl)indole has a molecular weight of 361.43 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)sulfanyl-1-(pyridin-2-ylmethyl)indole is sourced from PubChem (CID 66776007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).