(2R)-N-(2-methoxy-4-nitrophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide

C17H17N3O3S — CID 7470100

IUPAC(2R)-N-(2-methoxy-4-nitrophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)N1c2ccccc2C[C@H]1C
InChIInChI=1S/C17H17N3O3S/c1-11-9-12-5-3-4-6-15(12)19(11)17(24)18-14-8-7-13(20(21)22)10-16(14)23-2/h3-8,10-11H,9H2,1-2H3,(H,18,24)/t11-/m1/s1
InChIKeyLWBOUTPRSIGQOO-LLVKDONJSA-N
MW343.41 g/mol
LogP3.75
Rot. Bonds3

About (2R)-N-(2-methoxy-4-nitrophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide

(2R)-N-(2-methoxy-4-nitrophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide (PubChem CID 7470100) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is (2R)-N-(2-methoxy-4-nitrophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide.

Molecular Properties

Compound Name(2R)-N-(2-methoxy-4-nitrophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
PubChem CID7470100
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name(2R)-N-(2-methoxy-4-nitrophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)N1c2ccccc2C[C@H]1C
InChIInChI=1S/C17H17N3O3S/c1-11-9-12-5-3-4-6-15(12)19(11)17(24)18-14-8-7-13(20(21)22)10-16(14)23-2/h3-8,10-11H,9H2,1-2H3,(H,18,24)/t11-/m1/s1
InChIKeyLWBOUTPRSIGQOO-LLVKDONJSA-N
XLogP3.75
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxy-4-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686762
N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 19653667
N-(2-methoxy-4-nitrophenyl)-2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 55355667
2-methyl-N-(4-nitrophenyl)-2,3-dihydroindole-1-carboxamide
CID 2944621
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide
CID 108505574
N-(2-methoxyphenyl)-6-nitro-2,3-dihydroindole-1-carbothioamide
CID 4598627
N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687689
1-(2-fluorophenyl)-N-(2-methoxy-4-nitrophenyl)piperidine-4-carboxamide
CID 17152713
N-(2-methoxy-4-nitrophenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 19654554
(2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8725383
1-(2-methoxy-4-nitrophenyl)-3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]thiourea
CID 40655251
N-(2-methoxy-5-nitrophenyl)-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzamide
CID 2344804

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-methoxy-4-nitrophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide?
The IUPAC name of (2R)-N-(2-methoxy-4-nitrophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide (CID 7470100) is (2R)-N-(2-methoxy-4-nitrophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide.
What is the SMILES notation for (2R)-N-(2-methoxy-4-nitrophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide?
The canonical SMILES for (2R)-N-(2-methoxy-4-nitrophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide is COc1cc([N+](=O)[O-])ccc1NC(=S)N1c2ccccc2C[C@H]1C.
What is the InChIKey of (2R)-N-(2-methoxy-4-nitrophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide?
The InChIKey is LWBOUTPRSIGQOO-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-11-9-12-5-3-4-6-15(12)19(11)17(24)18-14-8-7-13(20(21)22)10-16(14)23-2/h3-8,10-11H,9H2,1-2H3,(H,18,24)/t11-/m1/s1.
What are the key properties of (2R)-N-(2-methoxy-4-nitrophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide?
(2R)-N-(2-methoxy-4-nitrophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide has a molecular weight of 343.41 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-methoxy-4-nitrophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide is sourced from PubChem (CID 7470100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).