3-[1-(2-hydroxyethyl)indol-4-yl]-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

C26H27N3O5 — CID 138533556

IUPAC3-[1-(2-hydroxyethyl)indol-4-yl]-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)cc2c1OCC2c1cccc2c1ccn2CCO
InChIInChI=1S/C26H27N3O5/c1-27-26(32)18-10-14(25(31)28-23-20-11-33-12-21(20)23)9-17-19(13-34-24(17)18)15-3-2-4-22-16(15)5-6-29(22)7-8-30/h2-6,9-10,19-21,23,30H,7-8,11-13H2,1H3,(H,27,32)(H,28,31)/t19?,20-,21+,23?
InChIKeyVEZDUWGADXLMFY-FXONQQHQSA-N
MW461.52 g/mol
LogP1.89
Rot. Bonds6

About 3-[1-(2-hydroxyethyl)indol-4-yl]-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

3-[1-(2-hydroxyethyl)indol-4-yl]-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 138533556) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is 3-[1-(2-hydroxyethyl)indol-4-yl]-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name3-[1-(2-hydroxyethyl)indol-4-yl]-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
PubChem CID138533556
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name3-[1-(2-hydroxyethyl)indol-4-yl]-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)cc2c1OCC2c1cccc2c1ccn2CCO
InChIInChI=1S/C26H27N3O5/c1-27-26(32)18-10-14(25(31)28-23-20-11-33-12-21(20)23)9-17-19(13-34-24(17)18)15-3-2-4-22-16(15)5-6-29(22)7-8-30/h2-6,9-10,19-21,23,30H,7-8,11-13H2,1H3,(H,27,32)(H,28,31)/t19?,20-,21+,23?
InChIKeyVEZDUWGADXLMFY-FXONQQHQSA-N
XLogP1.89
TPSA101.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[1-(2-hydroxyethyl)indol-4-yl]-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-hydroxyethyl)indol-4-yl]-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of 3-[1-(2-hydroxyethyl)indol-4-yl]-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 138533556) is 3-[1-(2-hydroxyethyl)indol-4-yl]-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for 3-[1-(2-hydroxyethyl)indol-4-yl]-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for 3-[1-(2-hydroxyethyl)indol-4-yl]-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)cc2c1OCC2c1cccc2c1ccn2CCO.
What is the InChIKey of 3-[1-(2-hydroxyethyl)indol-4-yl]-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The InChIKey is VEZDUWGADXLMFY-FXONQQHQSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-27-26(32)18-10-14(25(31)28-23-20-11-33-12-21(20)23)9-17-19(13-34-24(17)18)15-3-2-4-22-16(15)5-6-29(22)7-8-30/h2-6,9-10,19-21,23,30H,7-8,11-13H2,1H3,(H,27,32)(H,28,31)/t19?,20-,21+,23?.
What are the key properties of 3-[1-(2-hydroxyethyl)indol-4-yl]-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
3-[1-(2-hydroxyethyl)indol-4-yl]-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide has a molecular weight of 461.52 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-hydroxyethyl)indol-4-yl]-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 138533556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).