1'-(1,4-dioxan-2-ylmethylsulfonyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]

C20H26N2O5S — CID 162630395

IUPAC1'-(1,4-dioxan-2-ylmethylsulfonyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]
SMILESO=S(=O)(CC1COCCO1)N1CCC2(CC1)OCCc1c2[nH]c2ccccc12
InChIInChI=1S/C20H26N2O5S/c23-28(24,14-15-13-25-11-12-26-15)22-8-6-20(7-9-22)19-17(5-10-27-20)16-3-1-2-4-18(16)21-19/h1-4,15,21H,5-14H2
InChIKeyAKOWYIAAZICMPA-UHFFFAOYSA-N
MW406.50 g/mol
LogP1.78
Rot. Bonds3

About 1'-(1,4-dioxan-2-ylmethylsulfonyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]

1'-(1,4-dioxan-2-ylmethylsulfonyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine] (PubChem CID 162630395) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is 1'-(1,4-dioxan-2-ylmethylsulfonyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine].

Molecular Properties

Compound Name1'-(1,4-dioxan-2-ylmethylsulfonyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]
PubChem CID162630395
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name1'-(1,4-dioxan-2-ylmethylsulfonyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]
SMILESO=S(=O)(CC1COCCO1)N1CCC2(CC1)OCCc1c2[nH]c2ccccc12
InChIInChI=1S/C20H26N2O5S/c23-28(24,14-15-13-25-11-12-26-15)22-8-6-20(7-9-22)19-17(5-10-27-20)16-3-1-2-4-18(16)21-19/h1-4,15,21H,5-14H2
InChIKeyAKOWYIAAZICMPA-UHFFFAOYSA-N
XLogP1.78
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(1,4-dioxan-2-ylmethylsulfonyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]?
The IUPAC name of 1'-(1,4-dioxan-2-ylmethylsulfonyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine] (CID 162630395) is 1'-(1,4-dioxan-2-ylmethylsulfonyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine].
What is the SMILES notation for 1'-(1,4-dioxan-2-ylmethylsulfonyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]?
The canonical SMILES for 1'-(1,4-dioxan-2-ylmethylsulfonyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine] is O=S(=O)(CC1COCCO1)N1CCC2(CC1)OCCc1c2[nH]c2ccccc12.
What is the InChIKey of 1'-(1,4-dioxan-2-ylmethylsulfonyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]?
The InChIKey is AKOWYIAAZICMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c23-28(24,14-15-13-25-11-12-26-15)22-8-6-20(7-9-22)19-17(5-10-27-20)16-3-1-2-4-18(16)21-19/h1-4,15,21H,5-14H2.
What are the key properties of 1'-(1,4-dioxan-2-ylmethylsulfonyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]?
1'-(1,4-dioxan-2-ylmethylsulfonyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine] has a molecular weight of 406.50 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1,4-dioxan-2-ylmethylsulfonyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine] is sourced from PubChem (CID 162630395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).