methyl 1-(5-methyl-4-nitrothiophene-2-carbonyl)-2,3-dihydroindole-5-carboxylate

C16H14N2O5S — CID 55579499

IUPACmethyl 1-(5-methyl-4-nitrothiophene-2-carbonyl)-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2C(=O)c1cc([N+](=O)[O-])c(C)s1
InChIInChI=1S/C16H14N2O5S/c1-9-13(18(21)22)8-14(24-9)15(19)17-6-5-10-7-11(16(20)23-2)3-4-12(10)17/h3-4,7-8H,5-6H2,1-2H3
InChIKeySHWRHAJTLCWEFF-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.95
Rot. Bonds3

About methyl 1-(5-methyl-4-nitrothiophene-2-carbonyl)-2,3-dihydroindole-5-carboxylate

methyl 1-(5-methyl-4-nitrothiophene-2-carbonyl)-2,3-dihydroindole-5-carboxylate (PubChem CID 55579499) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is methyl 1-(5-methyl-4-nitrothiophene-2-carbonyl)-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-methyl-4-nitrothiophene-2-carbonyl)-2,3-dihydroindole-5-carboxylate
PubChem CID55579499
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Namemethyl 1-(5-methyl-4-nitrothiophene-2-carbonyl)-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2C(=O)c1cc([N+](=O)[O-])c(C)s1
InChIInChI=1S/C16H14N2O5S/c1-9-13(18(21)22)8-14(24-9)15(19)17-6-5-10-7-11(16(20)23-2)3-4-12(10)17/h3-4,7-8H,5-6H2,1-2H3
InChIKeySHWRHAJTLCWEFF-UHFFFAOYSA-N
XLogP2.95
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate
CID 10660450
methyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate
CID 23961339
methyl 1-(2-methylpropanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917334
methyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917336
methyl 1-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,3-dihydroindole-5-carboxylate
CID 75510440
methyl 1-(cyclohexanecarbonyl)-2,3-dihydroindole-5-carboxylate
CID 86917335
methyl 1-[4-(2-methoxyethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-5-carboxylate
CID 55758937
methyl 1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)-2,3-dihydroindole-5-carboxylate
CID 55871361
methyl 4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzoate
CID 27311133
methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate
CID 7062366
methyl 1-[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]-2,3-dihydroindole-5-carboxylate
CID 55514688
1-(2-methyl-1,3-thiazole-5-carbonyl)-2,3-dihydroindole-5-carboxylic acid
CID 103790198

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-methyl-4-nitrothiophene-2-carbonyl)-2,3-dihydroindole-5-carboxylate?
The IUPAC name of methyl 1-(5-methyl-4-nitrothiophene-2-carbonyl)-2,3-dihydroindole-5-carboxylate (CID 55579499) is methyl 1-(5-methyl-4-nitrothiophene-2-carbonyl)-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for methyl 1-(5-methyl-4-nitrothiophene-2-carbonyl)-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for methyl 1-(5-methyl-4-nitrothiophene-2-carbonyl)-2,3-dihydroindole-5-carboxylate is COC(=O)c1ccc2c(c1)CCN2C(=O)c1cc([N+](=O)[O-])c(C)s1.
What is the InChIKey of methyl 1-(5-methyl-4-nitrothiophene-2-carbonyl)-2,3-dihydroindole-5-carboxylate?
The InChIKey is SHWRHAJTLCWEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S/c1-9-13(18(21)22)8-14(24-9)15(19)17-6-5-10-7-11(16(20)23-2)3-4-12(10)17/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of methyl 1-(5-methyl-4-nitrothiophene-2-carbonyl)-2,3-dihydroindole-5-carboxylate?
methyl 1-(5-methyl-4-nitrothiophene-2-carbonyl)-2,3-dihydroindole-5-carboxylate has a molecular weight of 346.36 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-methyl-4-nitrothiophene-2-carbonyl)-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 55579499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).