ethyl 5-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate

C23H27N3O5 — CID 45112567

IUPACethyl 5-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCCCN3CCN(C(=O)c4ccco4)CC3)ccc2[nH]1
InChIInChI=1S/C23H27N3O5/c1-2-29-23(28)20-16-17-15-18(6-7-19(17)24-20)30-14-4-8-25-9-11-26(12-10-25)22(27)21-5-3-13-31-21/h3,5-7,13,15-16,24H,2,4,8-12,14H2,1H3
InChIKeyNKSBRFAIXQTEOV-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.16
Rot. Bonds8

About ethyl 5-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate

ethyl 5-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate (PubChem CID 45112567) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is ethyl 5-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate
PubChem CID45112567
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Nameethyl 5-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCCCN3CCN(C(=O)c4ccco4)CC3)ccc2[nH]1
InChIInChI=1S/C23H27N3O5/c1-2-29-23(28)20-16-17-15-18(6-7-19(17)24-20)30-14-4-8-25-9-11-26(12-10-25)22(27)21-5-3-13-31-21/h3,5-7,13,15-16,24H,2,4,8-12,14H2,1H3
InChIKeyNKSBRFAIXQTEOV-UHFFFAOYSA-N
XLogP3.16
TPSA88.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.16
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-(furan-2-carbonyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate (CID 45112567) is ethyl 5-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(OCCCN3CCN(C(=O)c4ccco4)CC3)ccc2[nH]1.
What is the InChIKey of ethyl 5-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate?
The InChIKey is NKSBRFAIXQTEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-2-29-23(28)20-16-17-15-18(6-7-19(17)24-20)30-14-4-8-25-9-11-26(12-10-25)22(27)21-5-3-13-31-21/h3,5-7,13,15-16,24H,2,4,8-12,14H2,1H3.
What are the key properties of ethyl 5-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate?
ethyl 5-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 3.16, 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-(furan-2-carbonyl)piperazin-1-yl]propoxy]-1H-indole-2-carboxylate is sourced from PubChem (CID 45112567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).