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

C25H25N3O4 — CID 155099727

IUPAC7-N-methyl-3-(1-methylindol-4-yl)-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)cc2c1OCC2c1cccc2c1ccn2C
InChIInChI=1S/C25H25N3O4/c1-26-25(30)17-9-13(24(29)27-22-19-10-31-11-20(19)22)8-16-18(12-32-23(16)17)14-4-3-5-21-15(14)6-7-28(21)2/h3-9,18-20,22H,10-12H2,1-2H3,(H,26,30)(H,27,29)/t18?,19-,20+,22?
InChIKeyLBFHKODMFKWKMN-UKPMAZGWSA-N
MW431.49 g/mol
LogP2.44
Rot. Bonds4

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

7-N-methyl-3-(1-methylindol-4-yl)-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 155099727) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 7-N-methyl-3-(1-methylindol-4-yl)-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-methyl-3-(1-methylindol-4-yl)-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
PubChem CID155099727
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name7-N-methyl-3-(1-methylindol-4-yl)-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)cc2c1OCC2c1cccc2c1ccn2C
InChIInChI=1S/C25H25N3O4/c1-26-25(30)17-9-13(24(29)27-22-19-10-31-11-20(19)22)8-16-18(12-32-23(16)17)14-4-3-5-21-15(14)6-7-28(21)2/h3-9,18-20,22H,10-12H2,1-2H3,(H,26,30)(H,27,29)/t18?,19-,20+,22?
InChIKeyLBFHKODMFKWKMN-UKPMAZGWSA-N
XLogP2.44
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-N-methyl-3-(1-methylindol-4-yl)-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of 7-N-methyl-3-(1-methylindol-4-yl)-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 155099727) is 7-N-methyl-3-(1-methylindol-4-yl)-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 7-N-methyl-3-(1-methylindol-4-yl)-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for 7-N-methyl-3-(1-methylindol-4-yl)-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)cc2c1OCC2c1cccc2c1ccn2C.
What is the InChIKey of 7-N-methyl-3-(1-methylindol-4-yl)-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The InChIKey is LBFHKODMFKWKMN-UKPMAZGWSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-26-25(30)17-9-13(24(29)27-22-19-10-31-11-20(19)22)8-16-18(12-32-23(16)17)14-4-3-5-21-15(14)6-7-28(21)2/h3-9,18-20,22H,10-12H2,1-2H3,(H,26,30)(H,27,29)/t18?,19-,20+,22?.
What are the key properties of 7-N-methyl-3-(1-methylindol-4-yl)-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
7-N-methyl-3-(1-methylindol-4-yl)-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 431.49 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-methyl-3-(1-methylindol-4-yl)-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 155099727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).