(E)-3-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one

C20H25N3OS — CID 66993495

IUPAC(E)-3-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one
SMILESCC1SC2(CCN(C)CC2)CN1/C=C/C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H25N3OS/c1-15-23(14-20(25-15)8-11-22(2)12-9-20)10-7-19(24)17-13-21-18-6-4-3-5-16(17)18/h3-7,10,13,15,21H,8-9,11-12,14H2,1-2H3/b10-7+
InChIKeyAKCGTAAIPSZHTP-JXMROGBWSA-N
MW355.51 g/mol
LogP3.72
Rot. Bonds3

About (E)-3-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one

(E)-3-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one (PubChem CID 66993495) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is (E)-3-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one
PubChem CID66993495
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name(E)-3-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one
SMILESCC1SC2(CCN(C)CC2)CN1/C=C/C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H25N3OS/c1-15-23(14-20(25-15)8-11-22(2)12-9-20)10-7-19(24)17-13-21-18-6-4-3-5-16(17)18/h3-7,10,13,15,21H,8-9,11-12,14H2,1-2H3/b10-7+
InChIKeyAKCGTAAIPSZHTP-JXMROGBWSA-N
XLogP3.72
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl]-3-(1H-indol-3-yl)propan-1-one
CID 46846426
1H-indol-3-yl-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 50985596
5-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-3-(1H-indol-3-yl)-4-[(1-methylindol-3-yl)methyl]-5-oxopentanal
CID 87530637
(3,3-dimethylpyrrolidin-1-yl)-(1H-indol-3-yl)methanone
CID 79036861
1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 4206840
(2,3-dimethylthiomorpholin-4-yl)-(1H-indol-3-yl)methanone
CID 115634509
1-(1H-indol-3-yl)prop-2-en-1-one
CID 15122794
(E)-1-(1H-indol-3-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 15122795
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7117259
2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 163432358
(E)-3-(4-hydroxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one
CID 11357505
(E)-1-(1H-indol-3-yl)non-2-en-1-one
CID 22400476

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one (CID 66993495) is (E)-3-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one is CC1SC2(CCN(C)CC2)CN1/C=C/C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of (E)-3-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one?
The InChIKey is AKCGTAAIPSZHTP-JXMROGBWSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-15-23(14-20(25-15)8-11-22(2)12-9-20)10-7-19(24)17-13-21-18-6-4-3-5-16(17)18/h3-7,10,13,15,21H,8-9,11-12,14H2,1-2H3/b10-7+.
What are the key properties of (E)-3-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one?
(E)-3-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one has a molecular weight of 355.51 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 66993495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).