ethyl 5-methoxy-7-nitro-2,3-dihydro-1H-indole-2-carboxylate

C12H14N2O5 — CID 70928785

IUPACethyl 5-methoxy-7-nitro-2,3-dihydro-1H-indole-2-carboxylate
SMILESCCOC(=O)C1Cc2cc(OC)cc([N+](=O)[O-])c2N1
InChIInChI=1S/C12H14N2O5/c1-3-19-12(15)9-5-7-4-8(18-2)6-10(14(16)17)11(7)13-9/h4,6,9,13H,3,5H2,1-2H3
InChIKeyVASFHDQTYCUAOI-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.50
Rot. Bonds4

About ethyl 5-methoxy-7-nitro-2,3-dihydro-1H-indole-2-carboxylate

ethyl 5-methoxy-7-nitro-2,3-dihydro-1H-indole-2-carboxylate (PubChem CID 70928785) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is ethyl 5-methoxy-7-nitro-2,3-dihydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-7-nitro-2,3-dihydro-1H-indole-2-carboxylate
PubChem CID70928785
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Nameethyl 5-methoxy-7-nitro-2,3-dihydro-1H-indole-2-carboxylate
SMILESCCOC(=O)C1Cc2cc(OC)cc([N+](=O)[O-])c2N1
InChIInChI=1S/C12H14N2O5/c1-3-19-12(15)9-5-7-4-8(18-2)6-10(14(16)17)11(7)13-9/h4,6,9,13H,3,5H2,1-2H3
InChIKeyVASFHDQTYCUAOI-UHFFFAOYSA-N
XLogP1.50
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5,7-difluoro-2,3-dihydro-1H-indole-2-carboxylate
CID 131512991
ethyl 2-[2-(bromomethyl)-4-methoxy-6-nitrophenyl]acetate
CID 171018623
ethyl 2-(N-cyclopropyl-4-methoxy-2-nitroanilino)acetate
CID 62004608
ethyl 6-methyl-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxylate
CID 82363876
ethyl (2R,4R,5S)-4-acetyl-5-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 101070020
CID 159251036
CID 159251036
5-methoxy-2,3-dimethyl-7-nitro-2,3-dihydro-1H-indole
CID 139234362
ethyl (2R)-5-chloro-2,3-dihydro-1H-indole-2-carboxylate
CID 142661958
methyl (4S)-4-(2-hydroxy-5-methoxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 885775
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
CID 3930220
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate
CID 7811577
ethyl 6-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842873

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-7-nitro-2,3-dihydro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-methoxy-7-nitro-2,3-dihydro-1H-indole-2-carboxylate (CID 70928785) is ethyl 5-methoxy-7-nitro-2,3-dihydro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-7-nitro-2,3-dihydro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-methoxy-7-nitro-2,3-dihydro-1H-indole-2-carboxylate is CCOC(=O)C1Cc2cc(OC)cc([N+](=O)[O-])c2N1.
What is the InChIKey of ethyl 5-methoxy-7-nitro-2,3-dihydro-1H-indole-2-carboxylate?
The InChIKey is VASFHDQTYCUAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-3-19-12(15)9-5-7-4-8(18-2)6-10(14(16)17)11(7)13-9/h4,6,9,13H,3,5H2,1-2H3.
What are the key properties of ethyl 5-methoxy-7-nitro-2,3-dihydro-1H-indole-2-carboxylate?
ethyl 5-methoxy-7-nitro-2,3-dihydro-1H-indole-2-carboxylate has a molecular weight of 266.25 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-7-nitro-2,3-dihydro-1H-indole-2-carboxylate is sourced from PubChem (CID 70928785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).