1'-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C33H34N2O4 — CID 58968036

IUPAC1'-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1cccc2c(C(=O)Cc3ccccc3)cn(CCCN3CCC4(CC3)CC(=O)c3ccccc3O4)c12
InChIInChI=1S/C33H34N2O4/c1-38-31-14-7-12-25-27(28(36)21-24-9-3-2-4-10-24)23-35(32(25)31)18-8-17-34-19-15-33(16-20-34)22-29(37)26-11-5-6-13-30(26)39-33/h2-7,9-14,23H,8,15-22H2,1H3
InChIKeyPIJLLXSWWFXKRE-UHFFFAOYSA-N
MW522.65 g/mol
LogP5.97
Rot. Bonds8

About 1'-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one

1'-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 58968036) has the molecular formula C33H34N2O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is 1'-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID58968036
Molecular FormulaC33H34N2O4
Molecular Weight522.65 g/mol
Exact Mass522.25
IUPAC Name1'-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1cccc2c(C(=O)Cc3ccccc3)cn(CCCN3CCC4(CC3)CC(=O)c3ccccc3O4)c12
InChIInChI=1S/C33H34N2O4/c1-38-31-14-7-12-25-27(28(36)21-24-9-3-2-4-10-24)23-35(32(25)31)18-8-17-34-19-15-33(16-20-34)22-29(37)26-11-5-6-13-30(26)39-33/h2-7,9-14,23H,8,15-22H2,1H3
InChIKeyPIJLLXSWWFXKRE-UHFFFAOYSA-N
XLogP5.97
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 58968036) is 1'-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one is COc1cccc2c(C(=O)Cc3ccccc3)cn(CCCN3CCC4(CC3)CC(=O)c3ccccc3O4)c12.
What is the InChIKey of 1'-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is PIJLLXSWWFXKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O4/c1-38-31-14-7-12-25-27(28(36)21-24-9-3-2-4-10-24)23-35(32(25)31)18-8-17-34-19-15-33(16-20-34)22-29(37)26-11-5-6-13-30(26)39-33/h2-7,9-14,23H,8,15-22H2,1H3.
What are the key properties of 1'-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 522.65 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 58968036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).