5'-chloro-1'-heptylspiro[1,3-dioxane-2,3'-indole]-2'-one

C18H24ClNO3 — CID 18889511

IUPAC5'-chloro-1'-heptylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCCCCCCCN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21
InChIInChI=1S/C18H24ClNO3/c1-2-3-4-5-6-10-20-16-9-8-14(19)13-15(16)18(17(20)21)22-11-7-12-23-18/h8-9,13H,2-7,10-12H2,1H3
InChIKeyLPQPPPFQXADMFR-UHFFFAOYSA-N
MW337.85 g/mol
LogP4.25
Rot. Bonds6

About 5'-chloro-1'-heptylspiro[1,3-dioxane-2,3'-indole]-2'-one

5'-chloro-1'-heptylspiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 18889511) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is 5'-chloro-1'-heptylspiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-chloro-1'-heptylspiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID18889511
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Name5'-chloro-1'-heptylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCCCCCCCN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21
InChIInChI=1S/C18H24ClNO3/c1-2-3-4-5-6-10-20-16-9-8-14(19)13-15(16)18(17(20)21)22-11-7-12-23-18/h8-9,13H,2-7,10-12H2,1H3
InChIKeyLPQPPPFQXADMFR-UHFFFAOYSA-N
XLogP4.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1'-hexyl-5'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18889419
5'-bromo-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 18889670
5'-bromo-1'-butylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9177575
1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 18889643
1'-[(2-butoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9196261
1'-[2-(4-acetylphenoxy)ethyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9177608
5'-chloro-1'-[(3-methoxy-4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18884339
5'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9178126
5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 3161648
5'-chloro-1'-[(2-chlorophenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9196256
N-(1'-butyl-2'-oxospiro[1,3-dioxane-2,3'-indole]-5'-yl)cyclopentanecarboxamide
CID 46830977
1'-(3-aminopropyl)-5'-bromospiro[1,3-dioxane-2,3'-indole]-2'-one
CID 58932582

Frequently Asked Questions

What is the IUPAC name of 5'-chloro-1'-heptylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 5'-chloro-1'-heptylspiro[1,3-dioxane-2,3'-indole]-2'-one (CID 18889511) is 5'-chloro-1'-heptylspiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 5'-chloro-1'-heptylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 5'-chloro-1'-heptylspiro[1,3-dioxane-2,3'-indole]-2'-one is CCCCCCCN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21.
What is the InChIKey of 5'-chloro-1'-heptylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is LPQPPPFQXADMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO3/c1-2-3-4-5-6-10-20-16-9-8-14(19)13-15(16)18(17(20)21)22-11-7-12-23-18/h8-9,13H,2-7,10-12H2,1H3.
What are the key properties of 5'-chloro-1'-heptylspiro[1,3-dioxane-2,3'-indole]-2'-one?
5'-chloro-1'-heptylspiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 337.85 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-chloro-1'-heptylspiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 18889511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).