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

C29H32N2O4 — CID 58967573

IUPAC1'-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1cccc2c(C(=O)C3CC3)cn(CCCN3CCC4(CC3)CC(=O)c3ccccc3O4)c12
InChIInChI=1S/C29H32N2O4/c1-34-26-9-4-7-21-23(28(33)20-10-11-20)19-31(27(21)26)15-5-14-30-16-12-29(13-17-30)18-24(32)22-6-2-3-8-25(22)35-29/h2-4,6-9,19-20H,5,10-18H2,1H3
InChIKeyKCPJAZXUNORDBY-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.13
Rot. Bonds7

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

1'-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 58967573) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 1'-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID58967573
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name1'-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1cccc2c(C(=O)C3CC3)cn(CCCN3CCC4(CC3)CC(=O)c3ccccc3O4)c12
InChIInChI=1S/C29H32N2O4/c1-34-26-9-4-7-21-23(28(33)20-10-11-20)19-31(27(21)26)15-5-14-30-16-12-29(13-17-30)18-24(32)22-6-2-3-8-25(22)35-29/h2-4,6-9,19-20H,5,10-18H2,1H3
InChIKeyKCPJAZXUNORDBY-UHFFFAOYSA-N
XLogP5.13
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 58967573) is 1'-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one is COc1cccc2c(C(=O)C3CC3)cn(CCCN3CCC4(CC3)CC(=O)c3ccccc3O4)c12.
What is the InChIKey of 1'-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is KCPJAZXUNORDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-34-26-9-4-7-21-23(28(33)20-10-11-20)19-31(27(21)26)15-5-14-30-16-12-29(13-17-30)18-24(32)22-6-2-3-8-25(22)35-29/h2-4,6-9,19-20H,5,10-18H2,1H3.
What are the key properties of 1'-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 472.59 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 58967573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).