ethyl 5-[4-(2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate

C24H25N3O4 — CID 118710578

IUPACethyl 5-[4-(2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(N3CCN(C(=O)C4Cc5ccccc5N4)CC3)ccc2o1
InChIInChI=1S/C24H25N3O4/c1-2-30-24(29)22-15-17-13-18(7-8-21(17)31-22)26-9-11-27(12-10-26)23(28)20-14-16-5-3-4-6-19(16)25-20/h3-8,13,15,20,25H,2,9-12,14H2,1H3
InChIKeyOXDGRABJUSRSNQ-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.29
Rot. Bonds4

About ethyl 5-[4-(2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate

ethyl 5-[4-(2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate (PubChem CID 118710578) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is ethyl 5-[4-(2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate
PubChem CID118710578
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Nameethyl 5-[4-(2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(N3CCN(C(=O)C4Cc5ccccc5N4)CC3)ccc2o1
InChIInChI=1S/C24H25N3O4/c1-2-30-24(29)22-15-17-13-18(7-8-21(17)31-22)26-9-11-27(12-10-26)23(28)20-14-16-5-3-4-6-19(16)25-20/h3-8,13,15,20,25H,2,9-12,14H2,1H3
InChIKeyOXDGRABJUSRSNQ-UHFFFAOYSA-N
XLogP3.29
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-(2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate (CID 118710578) is ethyl 5-[4-(2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-(2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-(2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2cc(N3CCN(C(=O)C4Cc5ccccc5N4)CC3)ccc2o1.
What is the InChIKey of ethyl 5-[4-(2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate?
The InChIKey is OXDGRABJUSRSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-2-30-24(29)22-15-17-13-18(7-8-21(17)31-22)26-9-11-27(12-10-26)23(28)20-14-16-5-3-4-6-19(16)25-20/h3-8,13,15,20,25H,2,9-12,14H2,1H3.
What are the key properties of ethyl 5-[4-(2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate?
ethyl 5-[4-(2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 118710578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).