N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-(1-methylindol-3-yl)sulfanylacetamide

C20H26N2O3S — CID 70714137

IUPACN-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-(1-methylindol-3-yl)sulfanylacetamide
SMILESCn1cc(SCC(=O)NC2CCOC3(CCOCC3)C2)c2ccccc21
InChIInChI=1S/C20H26N2O3S/c1-22-13-18(16-4-2-3-5-17(16)22)26-14-19(23)21-15-6-9-25-20(12-15)7-10-24-11-8-20/h2-5,13,15H,6-12,14H2,1H3,(H,21,23)
InChIKeyOMJIXYNCDNFXMM-UHFFFAOYSA-N
MW374.51 g/mol
LogP3.11
Rot. Bonds4

About N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-(1-methylindol-3-yl)sulfanylacetamide

N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-(1-methylindol-3-yl)sulfanylacetamide (PubChem CID 70714137) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-(1-methylindol-3-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-(1-methylindol-3-yl)sulfanylacetamide
PubChem CID70714137
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC NameN-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-(1-methylindol-3-yl)sulfanylacetamide
SMILESCn1cc(SCC(=O)NC2CCOC3(CCOCC3)C2)c2ccccc21
InChIInChI=1S/C20H26N2O3S/c1-22-13-18(16-4-2-3-5-17(16)22)26-14-19(23)21-15-6-9-25-20(12-15)7-10-24-11-8-20/h2-5,13,15H,6-12,14H2,1H3,(H,21,23)
InChIKeyOMJIXYNCDNFXMM-UHFFFAOYSA-N
XLogP3.11
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-(1-methylindol-3-yl)sulfanylacetamide?
The IUPAC name of N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-(1-methylindol-3-yl)sulfanylacetamide (CID 70714137) is N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-(1-methylindol-3-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-(1-methylindol-3-yl)sulfanylacetamide?
The canonical SMILES for N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-(1-methylindol-3-yl)sulfanylacetamide is Cn1cc(SCC(=O)NC2CCOC3(CCOCC3)C2)c2ccccc21.
What is the InChIKey of N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-(1-methylindol-3-yl)sulfanylacetamide?
The InChIKey is OMJIXYNCDNFXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-22-13-18(16-4-2-3-5-17(16)22)26-14-19(23)21-15-6-9-25-20(12-15)7-10-24-11-8-20/h2-5,13,15H,6-12,14H2,1H3,(H,21,23).
What are the key properties of N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-(1-methylindol-3-yl)sulfanylacetamide?
N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-(1-methylindol-3-yl)sulfanylacetamide has a molecular weight of 374.51 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-(1-methylindol-3-yl)sulfanylacetamide is sourced from PubChem (CID 70714137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).