1H-indol-4-ylmethyl 2-morpholin-4-yl-5-nitrobenzoate

C20H19N3O5 — CID 164621512

IUPAC1H-indol-4-ylmethyl 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(OCc1cccc2[nH]ccc12)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C20H19N3O5/c24-20(28-13-14-2-1-3-18-16(14)6-7-21-18)17-12-15(23(25)26)4-5-19(17)22-8-10-27-11-9-22/h1-7,12,21H,8-11,13H2
InChIKeyBKJSARPEEYRGDM-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.27
Rot. Bonds5

About 1H-indol-4-ylmethyl 2-morpholin-4-yl-5-nitrobenzoate

1H-indol-4-ylmethyl 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 164621512) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 1H-indol-4-ylmethyl 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name1H-indol-4-ylmethyl 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID164621512
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name1H-indol-4-ylmethyl 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(OCc1cccc2[nH]ccc12)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C20H19N3O5/c24-20(28-13-14-2-1-3-18-16(14)6-7-21-18)17-12-15(23(25)26)4-5-19(17)22-8-10-27-11-9-22/h1-7,12,21H,8-11,13H2
InChIKeyBKJSARPEEYRGDM-UHFFFAOYSA-N
XLogP3.27
TPSA97.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-indol-4-ylmethyl 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of 1H-indol-4-ylmethyl 2-morpholin-4-yl-5-nitrobenzoate (CID 164621512) is 1H-indol-4-ylmethyl 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for 1H-indol-4-ylmethyl 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for 1H-indol-4-ylmethyl 2-morpholin-4-yl-5-nitrobenzoate is O=C(OCc1cccc2[nH]ccc12)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of 1H-indol-4-ylmethyl 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is BKJSARPEEYRGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c24-20(28-13-14-2-1-3-18-16(14)6-7-21-18)17-12-15(23(25)26)4-5-19(17)22-8-10-27-11-9-22/h1-7,12,21H,8-11,13H2.
What are the key properties of 1H-indol-4-ylmethyl 2-morpholin-4-yl-5-nitrobenzoate?
1H-indol-4-ylmethyl 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 381.39 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-4-ylmethyl 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 164621512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).