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

C28H32N2O3 — CID 58968020

IUPAC1'-[3-(3-acetyl-7-ethylindol-1-yl)propyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCCc1cccc2c(C(C)=O)cn(CCCN3CCC4(CC3)CC(=O)c3ccccc3O4)c12
InChIInChI=1S/C28H32N2O3/c1-3-21-8-6-10-22-24(20(2)31)19-30(27(21)22)15-7-14-29-16-12-28(13-17-29)18-25(32)23-9-4-5-11-26(23)33-28/h4-6,8-11,19H,3,7,12-18H2,1-2H3
InChIKeyUMTTYMKLZPJFHR-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.30
Rot. Bonds6

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

1'-[3-(3-acetyl-7-ethylindol-1-yl)propyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 58968020) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1'-[3-(3-acetyl-7-ethylindol-1-yl)propyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[3-(3-acetyl-7-ethylindol-1-yl)propyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID58968020
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name1'-[3-(3-acetyl-7-ethylindol-1-yl)propyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCCc1cccc2c(C(C)=O)cn(CCCN3CCC4(CC3)CC(=O)c3ccccc3O4)c12
InChIInChI=1S/C28H32N2O3/c1-3-21-8-6-10-22-24(20(2)31)19-30(27(21)22)15-7-14-29-16-12-28(13-17-29)18-25(32)23-9-4-5-11-26(23)33-28/h4-6,8-11,19H,3,7,12-18H2,1-2H3
InChIKeyUMTTYMKLZPJFHR-UHFFFAOYSA-N
XLogP5.30
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[3-(3-acetyl-7-ethylindol-1-yl)propyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[3-(3-acetyl-7-ethylindol-1-yl)propyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 58968020) is 1'-[3-(3-acetyl-7-ethylindol-1-yl)propyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[3-(3-acetyl-7-ethylindol-1-yl)propyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[3-(3-acetyl-7-ethylindol-1-yl)propyl]spiro[3H-chromene-2,4'-piperidine]-4-one is CCc1cccc2c(C(C)=O)cn(CCCN3CCC4(CC3)CC(=O)c3ccccc3O4)c12.
What is the InChIKey of 1'-[3-(3-acetyl-7-ethylindol-1-yl)propyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is UMTTYMKLZPJFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-3-21-8-6-10-22-24(20(2)31)19-30(27(21)22)15-7-14-29-16-12-28(13-17-29)18-25(32)23-9-4-5-11-26(23)33-28/h4-6,8-11,19H,3,7,12-18H2,1-2H3.
What are the key properties of 1'-[3-(3-acetyl-7-ethylindol-1-yl)propyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[3-(3-acetyl-7-ethylindol-1-yl)propyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 444.58 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(3-acetyl-7-ethylindol-1-yl)propyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 58968020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).