ethyl 2-methyl-1-[(4-nitrophenyl)methyl]-5-(3-piperidin-1-ylpropoxy)indole-3-carboxylate

C27H33N3O5 — CID 127032337

IUPACethyl 2-methyl-1-[(4-nitrophenyl)methyl]-5-(3-piperidin-1-ylpropoxy)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2ccc([N+](=O)[O-])cc2)c2ccc(OCCCN3CCCCC3)cc12
InChIInChI=1S/C27H33N3O5/c1-3-34-27(31)26-20(2)29(19-21-8-10-22(11-9-21)30(32)33)25-13-12-23(18-24(25)26)35-17-7-16-28-14-5-4-6-15-28/h8-13,18H,3-7,14-17,19H2,1-2H3
InChIKeyLTVIRQJKDFKYRD-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.34
Rot. Bonds10

About ethyl 2-methyl-1-[(4-nitrophenyl)methyl]-5-(3-piperidin-1-ylpropoxy)indole-3-carboxylate

ethyl 2-methyl-1-[(4-nitrophenyl)methyl]-5-(3-piperidin-1-ylpropoxy)indole-3-carboxylate (PubChem CID 127032337) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is ethyl 2-methyl-1-[(4-nitrophenyl)methyl]-5-(3-piperidin-1-ylpropoxy)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1-[(4-nitrophenyl)methyl]-5-(3-piperidin-1-ylpropoxy)indole-3-carboxylate
PubChem CID127032337
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Nameethyl 2-methyl-1-[(4-nitrophenyl)methyl]-5-(3-piperidin-1-ylpropoxy)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2ccc([N+](=O)[O-])cc2)c2ccc(OCCCN3CCCCC3)cc12
InChIInChI=1S/C27H33N3O5/c1-3-34-27(31)26-20(2)29(19-21-8-10-22(11-9-21)30(32)33)25-13-12-23(18-24(25)26)35-17-7-16-28-14-5-4-6-15-28/h8-13,18H,3-7,14-17,19H2,1-2H3
InChIKeyLTVIRQJKDFKYRD-UHFFFAOYSA-N
XLogP5.34
TPSA86.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 ethyl 2-methyl-1-[(4-nitrophenyl)methyl]-5-(3-piperidin-1-ylpropoxy)indole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-1-[(4-nitrophenyl)methyl]-5-(3-piperidin-1-ylpropoxy)indole-3-carboxylate (CID 127032337) is ethyl 2-methyl-1-[(4-nitrophenyl)methyl]-5-(3-piperidin-1-ylpropoxy)indole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1-[(4-nitrophenyl)methyl]-5-(3-piperidin-1-ylpropoxy)indole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-1-[(4-nitrophenyl)methyl]-5-(3-piperidin-1-ylpropoxy)indole-3-carboxylate is CCOC(=O)c1c(C)n(Cc2ccc([N+](=O)[O-])cc2)c2ccc(OCCCN3CCCCC3)cc12.
What is the InChIKey of ethyl 2-methyl-1-[(4-nitrophenyl)methyl]-5-(3-piperidin-1-ylpropoxy)indole-3-carboxylate?
The InChIKey is LTVIRQJKDFKYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-3-34-27(31)26-20(2)29(19-21-8-10-22(11-9-21)30(32)33)25-13-12-23(18-24(25)26)35-17-7-16-28-14-5-4-6-15-28/h8-13,18H,3-7,14-17,19H2,1-2H3.
What are the key properties of ethyl 2-methyl-1-[(4-nitrophenyl)methyl]-5-(3-piperidin-1-ylpropoxy)indole-3-carboxylate?
ethyl 2-methyl-1-[(4-nitrophenyl)methyl]-5-(3-piperidin-1-ylpropoxy)indole-3-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 5.34, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1-[(4-nitrophenyl)methyl]-5-(3-piperidin-1-ylpropoxy)indole-3-carboxylate is sourced from PubChem (CID 127032337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).