1'-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C28H32N2O4 — CID 58968049

IUPAC1'-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1cccc2c(C(C)=O)cn(CC(C)CN3CCC4(CC3)CC(=O)c3ccccc3O4)c12
InChIInChI=1S/C28H32N2O4/c1-19(17-30-18-23(20(2)31)21-8-6-10-26(33-3)27(21)30)16-29-13-11-28(12-14-29)15-24(32)22-7-4-5-9-25(22)34-28/h4-10,18-19H,11-17H2,1-3H3
InChIKeyJEAGPAIIUBIYCU-UHFFFAOYSA-N
MW460.57 g/mol
LogP4.99
Rot. Bonds6

About 1'-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]spiro[3H-chromene-2,4'-piperidine]-4-one

1'-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 58968049) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 1'-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID58968049
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name1'-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1cccc2c(C(C)=O)cn(CC(C)CN3CCC4(CC3)CC(=O)c3ccccc3O4)c12
InChIInChI=1S/C28H32N2O4/c1-19(17-30-18-23(20(2)31)21-8-6-10-26(33-3)27(21)30)16-29-13-11-28(12-14-29)15-24(32)22-7-4-5-9-25(22)34-28/h4-10,18-19H,11-17H2,1-3H3
InChIKeyJEAGPAIIUBIYCU-UHFFFAOYSA-N
XLogP4.99
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 58968049) is 1'-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]spiro[3H-chromene-2,4'-piperidine]-4-one is COc1cccc2c(C(C)=O)cn(CC(C)CN3CCC4(CC3)CC(=O)c3ccccc3O4)c12.
What is the InChIKey of 1'-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is JEAGPAIIUBIYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-19(17-30-18-23(20(2)31)21-8-6-10-26(33-3)27(21)30)16-29-13-11-28(12-14-29)15-24(32)22-7-4-5-9-25(22)34-28/h4-10,18-19H,11-17H2,1-3H3.
What are the key properties of 1'-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 460.57 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 58968049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).