ethyl 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-1H-indole-2-carboxylate

C23H28N4O3 — CID 45112566

IUPACethyl 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCCCN3CCN(c4ccccn4)CC3)ccc2[nH]1
InChIInChI=1S/C23H28N4O3/c1-2-29-23(28)21-17-18-16-19(7-8-20(18)25-21)30-15-5-10-26-11-13-27(14-12-26)22-6-3-4-9-24-22/h3-4,6-9,16-17,25H,2,5,10-15H2,1H3
InChIKeyHBRVQQWIEHIRBL-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.33
Rot. Bonds8

About ethyl 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-1H-indole-2-carboxylate

ethyl 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-1H-indole-2-carboxylate (PubChem CID 45112566) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-1H-indole-2-carboxylate
PubChem CID45112566
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Nameethyl 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCCCN3CCN(c4ccccn4)CC3)ccc2[nH]1
InChIInChI=1S/C23H28N4O3/c1-2-29-23(28)21-17-18-16-19(7-8-20(18)25-21)30-15-5-10-26-11-13-27(14-12-26)22-6-3-4-9-24-22/h3-4,6-9,16-17,25H,2,5,10-15H2,1H3
InChIKeyHBRVQQWIEHIRBL-UHFFFAOYSA-N
XLogP3.33
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-1H-indole-2-carboxylate (CID 45112566) is ethyl 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccccn4)CC3)ccc2[nH]1.
What is the InChIKey of ethyl 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-1H-indole-2-carboxylate?
The InChIKey is HBRVQQWIEHIRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-2-29-23(28)21-17-18-16-19(7-8-20(18)25-21)30-15-5-10-26-11-13-27(14-12-26)22-6-3-4-9-24-22/h3-4,6-9,16-17,25H,2,5,10-15H2,1H3.
What are the key properties of ethyl 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-1H-indole-2-carboxylate?
ethyl 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-1H-indole-2-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-1H-indole-2-carboxylate is sourced from PubChem (CID 45112566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).