methyl 2-methyl-5-nitro-1-(1-piperidin-4-ylethyl)indole-3-carboxylate

C18H23N3O4 — CID 175152753

IUPACmethyl 2-methyl-5-nitro-1-(1-piperidin-4-ylethyl)indole-3-carboxylate
SMILESCOC(=O)c1c(C)n(C(C)C2CCNCC2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H23N3O4/c1-11(13-6-8-19-9-7-13)20-12(2)17(18(22)25-3)15-10-14(21(23)24)4-5-16(15)20/h4-5,10-11,13,19H,6-9H2,1-3H3
InChIKeyBVXNZOXTPRFQBO-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.21
Rot. Bonds4

About methyl 2-methyl-5-nitro-1-(1-piperidin-4-ylethyl)indole-3-carboxylate

methyl 2-methyl-5-nitro-1-(1-piperidin-4-ylethyl)indole-3-carboxylate (PubChem CID 175152753) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 2-methyl-5-nitro-1-(1-piperidin-4-ylethyl)indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-nitro-1-(1-piperidin-4-ylethyl)indole-3-carboxylate
PubChem CID175152753
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namemethyl 2-methyl-5-nitro-1-(1-piperidin-4-ylethyl)indole-3-carboxylate
SMILESCOC(=O)c1c(C)n(C(C)C2CCNCC2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H23N3O4/c1-11(13-6-8-19-9-7-13)20-12(2)17(18(22)25-3)15-10-14(21(23)24)4-5-16(15)20/h4-5,10-11,13,19H,6-9H2,1-3H3
InChIKeyBVXNZOXTPRFQBO-UHFFFAOYSA-N
XLogP3.21
TPSA86.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-nitro-1-(1-piperidin-4-ylethyl)indole-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-nitro-1-(1-piperidin-4-ylethyl)indole-3-carboxylate (CID 175152753) is methyl 2-methyl-5-nitro-1-(1-piperidin-4-ylethyl)indole-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-nitro-1-(1-piperidin-4-ylethyl)indole-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-nitro-1-(1-piperidin-4-ylethyl)indole-3-carboxylate is COC(=O)c1c(C)n(C(C)C2CCNCC2)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of methyl 2-methyl-5-nitro-1-(1-piperidin-4-ylethyl)indole-3-carboxylate?
The InChIKey is BVXNZOXTPRFQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-11(13-6-8-19-9-7-13)20-12(2)17(18(22)25-3)15-10-14(21(23)24)4-5-16(15)20/h4-5,10-11,13,19H,6-9H2,1-3H3.
What are the key properties of methyl 2-methyl-5-nitro-1-(1-piperidin-4-ylethyl)indole-3-carboxylate?
methyl 2-methyl-5-nitro-1-(1-piperidin-4-ylethyl)indole-3-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-nitro-1-(1-piperidin-4-ylethyl)indole-3-carboxylate is sourced from PubChem (CID 175152753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).