1'-butan-2-ylspiro[3a,4,5,6,7,7a-hexahydro-1H-indole-3,3'-piperidine]-2-one;propane

C19H36N2O — CID 178170023

IUPAC1'-butan-2-ylspiro[3a,4,5,6,7,7a-hexahydro-1H-indole-3,3'-piperidine]-2-one;propane
SMILESCCC.CCC(C)N1CCCC2(C1)C(=O)NC1CCCCC12
InChIInChI=1S/C16H28N2O.C3H8/c1-3-12(2)18-10-6-9-16(11-18)13-7-4-5-8-14(13)17-15(16)19;1-3-2/h12-14H,3-11H2,1-2H3,(H,17,19);3H2,1-2H3
InChIKeyPSHIPRZCJQPVRE-UHFFFAOYSA-N
MW308.51 g/mol
LogP3.97
Rot. Bonds2

About 1'-butan-2-ylspiro[3a,4,5,6,7,7a-hexahydro-1H-indole-3,3'-piperidine]-2-one;propane

1'-butan-2-ylspiro[3a,4,5,6,7,7a-hexahydro-1H-indole-3,3'-piperidine]-2-one;propane (PubChem CID 178170023) has the molecular formula C19H36N2O and a molecular weight of 308.51 g/mol. Its IUPAC name is 1'-butan-2-ylspiro[3a,4,5,6,7,7a-hexahydro-1H-indole-3,3'-piperidine]-2-one;propane.

Molecular Properties

Compound Name1'-butan-2-ylspiro[3a,4,5,6,7,7a-hexahydro-1H-indole-3,3'-piperidine]-2-one;propane
PubChem CID178170023
Molecular FormulaC19H36N2O
Molecular Weight308.51 g/mol
Exact Mass308.28
IUPAC Name1'-butan-2-ylspiro[3a,4,5,6,7,7a-hexahydro-1H-indole-3,3'-piperidine]-2-one;propane
SMILESCCC.CCC(C)N1CCCC2(C1)C(=O)NC1CCCCC12
InChIInChI=1S/C16H28N2O.C3H8/c1-3-12(2)18-10-6-9-16(11-18)13-7-4-5-8-14(13)17-15(16)19;1-3-2/h12-14H,3-11H2,1-2H3,(H,17,19);3H2,1-2H3
InChIKeyPSHIPRZCJQPVRE-UHFFFAOYSA-N
XLogP3.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1'-butan-2-ylspiro[3a,4,5,6,7,7a-hexahydro-1H-indole-3,3'-piperidine]-2-one;propane?
The IUPAC name of 1'-butan-2-ylspiro[3a,4,5,6,7,7a-hexahydro-1H-indole-3,3'-piperidine]-2-one;propane (CID 178170023) is 1'-butan-2-ylspiro[3a,4,5,6,7,7a-hexahydro-1H-indole-3,3'-piperidine]-2-one;propane.
What is the SMILES notation for 1'-butan-2-ylspiro[3a,4,5,6,7,7a-hexahydro-1H-indole-3,3'-piperidine]-2-one;propane?
The canonical SMILES for 1'-butan-2-ylspiro[3a,4,5,6,7,7a-hexahydro-1H-indole-3,3'-piperidine]-2-one;propane is CCC.CCC(C)N1CCCC2(C1)C(=O)NC1CCCCC12.
What is the InChIKey of 1'-butan-2-ylspiro[3a,4,5,6,7,7a-hexahydro-1H-indole-3,3'-piperidine]-2-one;propane?
The InChIKey is PSHIPRZCJQPVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O.C3H8/c1-3-12(2)18-10-6-9-16(11-18)13-7-4-5-8-14(13)17-15(16)19;1-3-2/h12-14H,3-11H2,1-2H3,(H,17,19);3H2,1-2H3.
What are the key properties of 1'-butan-2-ylspiro[3a,4,5,6,7,7a-hexahydro-1H-indole-3,3'-piperidine]-2-one;propane?
1'-butan-2-ylspiro[3a,4,5,6,7,7a-hexahydro-1H-indole-3,3'-piperidine]-2-one;propane has a molecular weight of 308.51 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-butan-2-ylspiro[3a,4,5,6,7,7a-hexahydro-1H-indole-3,3'-piperidine]-2-one;propane is sourced from PubChem (CID 178170023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).