1-[2-(3-chlorophenyl)-5-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]indol-1-yl]-4-methylpentan-2-one

C28H33ClN2O3 — CID 159485846

IUPAC1-[2-(3-chlorophenyl)-5-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]indol-1-yl]-4-methylpentan-2-one
SMILESCC(C)CC(=O)Cn1c(-c2cccc(Cl)c2)cc2cc(OCCCN3CC4(COC4)C3)ccc21
InChIInChI=1S/C28H33ClN2O3/c1-20(2)11-24(32)15-31-26-8-7-25(34-10-4-9-30-16-28(17-30)18-33-19-28)13-22(26)14-27(31)21-5-3-6-23(29)12-21/h3,5-8,12-14,20H,4,9-11,15-19H2,1-2H3
InChIKeyLXOJYPAJARHALN-UHFFFAOYSA-N
MW481.04 g/mol
LogP5.68
Rot. Bonds10

About 1-[2-(3-chlorophenyl)-5-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]indol-1-yl]-4-methylpentan-2-one

1-[2-(3-chlorophenyl)-5-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]indol-1-yl]-4-methylpentan-2-one (PubChem CID 159485846) has the molecular formula C28H33ClN2O3 and a molecular weight of 481.04 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-5-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]indol-1-yl]-4-methylpentan-2-one.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-5-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]indol-1-yl]-4-methylpentan-2-one
PubChem CID159485846
Molecular FormulaC28H33ClN2O3
Molecular Weight481.04 g/mol
Exact Mass480.22
IUPAC Name1-[2-(3-chlorophenyl)-5-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]indol-1-yl]-4-methylpentan-2-one
SMILESCC(C)CC(=O)Cn1c(-c2cccc(Cl)c2)cc2cc(OCCCN3CC4(COC4)C3)ccc21
InChIInChI=1S/C28H33ClN2O3/c1-20(2)11-24(32)15-31-26-8-7-25(34-10-4-9-30-16-28(17-30)18-33-19-28)13-22(26)14-27(31)21-5-3-6-23(29)12-21/h3,5-8,12-14,20H,4,9-11,15-19H2,1-2H3
InChIKeyLXOJYPAJARHALN-UHFFFAOYSA-N
XLogP5.68
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.04
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-(3-chlorophenyl)-5-(3-piperidin-1-ylpropoxy)indol-1-yl]propan-2-yl]acetamide
CID 140666340
1-[5-(3-chloropropoxy)-2-(4-fluoro-3-methoxyphenyl)indol-1-yl]-4-methylpentan-2-one
CID 149282514
N-[1-[2-(3-chlorophenyl)-5-[3-(4-hydroxypiperidin-1-yl)propoxy]indol-1-yl]propan-2-yl]acetamide
CID 140666329
N-[1-[2-(3-chlorophenyl)-5-[3-(3-hydroxypiperidin-1-yl)propoxy]indol-1-yl]propan-2-yl]acetamide
CID 140666405
1-[5-(3-chlorophenyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,3-thiazol-4-yl]-4-methylpentan-2-one
CID 159252825
N-[1-[2-(3-chloro-4-fluorophenyl)-5-(3-morpholin-4-ylpropoxy)indol-1-yl]propan-2-yl]acetamide
CID 140666375
1-[2-(3-chlorophenyl)-4-[4-(2-piperidin-1-ylethoxy)phenyl]imidazol-1-yl]-4-methylpentan-2-one
CID 162068479
4-(3-chlorophenyl)-5-(4-methyl-2-oxopentyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,2,4-triazol-3-one
CID 161233381
methyl 6-[[2-(3-chlorophenyl)-5-methoxyindol-1-yl]methyl]pyridine-2-carboxylate
CID 67684990
2-[2-(3-chlorophenyl)-6-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-3-yl]-N-ethylacetamide
CID 53319604
4-[3-(3-chlorophenoxy)propyl]piperazin-2-one
CID 47454012
2-[2-(3-chlorophenyl)-6-[3-(2-methylpyrrolidin-1-yl)propoxy]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
CID 68688604

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-5-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]indol-1-yl]-4-methylpentan-2-one?
The IUPAC name of 1-[2-(3-chlorophenyl)-5-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]indol-1-yl]-4-methylpentan-2-one (CID 159485846) is 1-[2-(3-chlorophenyl)-5-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]indol-1-yl]-4-methylpentan-2-one.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-5-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]indol-1-yl]-4-methylpentan-2-one?
The canonical SMILES for 1-[2-(3-chlorophenyl)-5-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]indol-1-yl]-4-methylpentan-2-one is CC(C)CC(=O)Cn1c(-c2cccc(Cl)c2)cc2cc(OCCCN3CC4(COC4)C3)ccc21.
What is the InChIKey of 1-[2-(3-chlorophenyl)-5-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]indol-1-yl]-4-methylpentan-2-one?
The InChIKey is LXOJYPAJARHALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O3/c1-20(2)11-24(32)15-31-26-8-7-25(34-10-4-9-30-16-28(17-30)18-33-19-28)13-22(26)14-27(31)21-5-3-6-23(29)12-21/h3,5-8,12-14,20H,4,9-11,15-19H2,1-2H3.
What are the key properties of 1-[2-(3-chlorophenyl)-5-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]indol-1-yl]-4-methylpentan-2-one?
1-[2-(3-chlorophenyl)-5-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]indol-1-yl]-4-methylpentan-2-one has a molecular weight of 481.04 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-5-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]indol-1-yl]-4-methylpentan-2-one is sourced from PubChem (CID 159485846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).