ethyl 5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate

C26H31N3O5 — CID 45112568

IUPACethyl 5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCCCN3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2[nH]1
InChIInChI=1S/C26H31N3O5/c1-2-31-26(30)23-16-20-15-21(5-6-22(20)27-23)32-13-3-8-28-9-11-29(12-10-28)17-19-4-7-24-25(14-19)34-18-33-24/h4-7,14-16,27H,2-3,8-13,17-18H2,1H3
InChIKeyMHVYZKYAQKAVQU-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.66
Rot. Bonds9

About ethyl 5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate

ethyl 5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate (PubChem CID 45112568) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is ethyl 5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate
PubChem CID45112568
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Nameethyl 5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCCCN3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2[nH]1
InChIInChI=1S/C26H31N3O5/c1-2-31-26(30)23-16-20-15-21(5-6-22(20)27-23)32-13-3-8-28-9-11-29(12-10-28)17-19-4-7-24-25(14-19)34-18-33-24/h4-7,14-16,27H,2-3,8-13,17-18H2,1H3
InChIKeyMHVYZKYAQKAVQU-UHFFFAOYSA-N
XLogP3.66
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate (CID 45112568) is ethyl 5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(OCCCN3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2[nH]1.
What is the InChIKey of ethyl 5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate?
The InChIKey is MHVYZKYAQKAVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-2-31-26(30)23-16-20-15-21(5-6-22(20)27-23)32-13-3-8-28-9-11-29(12-10-28)17-19-4-7-24-25(14-19)34-18-33-24/h4-7,14-16,27H,2-3,8-13,17-18H2,1H3.
What are the key properties of ethyl 5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate?
ethyl 5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate is sourced from PubChem (CID 45112568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).