(2-methyl-5-nitro-2,3-dihydroindol-1-yl)-(4-methyl-1,3-thiazol-5-yl)methanone

C14H13N3O3S — CID 56825575

IUPAC(2-methyl-5-nitro-2,3-dihydroindol-1-yl)-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1ncsc1C(=O)N1c2ccc([N+](=O)[O-])cc2CC1C
InChIInChI=1S/C14H13N3O3S/c1-8-5-10-6-11(17(19)20)3-4-12(10)16(8)14(18)13-9(2)15-7-21-13/h3-4,6-8H,5H2,1-2H3
InChIKeyKDGQAXLPPXTFDE-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.95
Rot. Bonds2

About (2-methyl-5-nitro-2,3-dihydroindol-1-yl)-(4-methyl-1,3-thiazol-5-yl)methanone

(2-methyl-5-nitro-2,3-dihydroindol-1-yl)-(4-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 56825575) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is (2-methyl-5-nitro-2,3-dihydroindol-1-yl)-(4-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name(2-methyl-5-nitro-2,3-dihydroindol-1-yl)-(4-methyl-1,3-thiazol-5-yl)methanone
PubChem CID56825575
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name(2-methyl-5-nitro-2,3-dihydroindol-1-yl)-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1ncsc1C(=O)N1c2ccc([N+](=O)[O-])cc2CC1C
InChIInChI=1S/C14H13N3O3S/c1-8-5-10-6-11(17(19)20)3-4-12(10)16(8)14(18)13-9(2)15-7-21-13/h3-4,6-8H,5H2,1-2H3
InChIKeyKDGQAXLPPXTFDE-UHFFFAOYSA-N
XLogP2.95
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.95
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

(2-methyl-5-nitro-2,3-dihydroindol-1-yl)-pyridin-2-ylmethanone
CID 56825583
furan-2-yl-(2-methyl-5-nitro-2,3-dihydroindol-1-yl)methanone
CID 56825589
6-methyl-4-[(2R)-2-methyl-5-nitro-2,3-dihydroindole-1-carbonyl]-1H-pyridin-2-one
CID 99584557
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone
CID 95571183
N-[4-(2-methyl-5-nitro-2,3-dihydroindole-1-carbonyl)phenyl]prop-2-enamide
CID 166403668
2-(2-methoxyethoxy)-1-[(2S)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone
CID 95571191
2-methyl-5-nitro-2,3-dihydroindol-1-amine
CID 154151667
[(2R)-2-methyl-2,3-dihydroindol-1-yl]-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methanone
CID 27461359
[(2R)-2-methyl-2,3-dihydroindol-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
CID 35414080
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethanone
CID 110679760
(2,4-dimethyl-1,3-thiazol-5-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 42905966
(4R)-5-acetyl-4-methyl-7-nitro-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40541667

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-nitro-2,3-dihydroindol-1-yl)-(4-methyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of (2-methyl-5-nitro-2,3-dihydroindol-1-yl)-(4-methyl-1,3-thiazol-5-yl)methanone (CID 56825575) is (2-methyl-5-nitro-2,3-dihydroindol-1-yl)-(4-methyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for (2-methyl-5-nitro-2,3-dihydroindol-1-yl)-(4-methyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for (2-methyl-5-nitro-2,3-dihydroindol-1-yl)-(4-methyl-1,3-thiazol-5-yl)methanone is Cc1ncsc1C(=O)N1c2ccc([N+](=O)[O-])cc2CC1C.
What is the InChIKey of (2-methyl-5-nitro-2,3-dihydroindol-1-yl)-(4-methyl-1,3-thiazol-5-yl)methanone?
The InChIKey is KDGQAXLPPXTFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-8-5-10-6-11(17(19)20)3-4-12(10)16(8)14(18)13-9(2)15-7-21-13/h3-4,6-8H,5H2,1-2H3.
What are the key properties of (2-methyl-5-nitro-2,3-dihydroindol-1-yl)-(4-methyl-1,3-thiazol-5-yl)methanone?
(2-methyl-5-nitro-2,3-dihydroindol-1-yl)-(4-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 303.34 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-nitro-2,3-dihydroindol-1-yl)-(4-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 56825575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).