1-[2-(1H-indol-3-yl)ethyl]-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one

C17H19N3OS — CID 74908440

IUPAC1-[2-(1H-indol-3-yl)ethyl]-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one
SMILESO=C1NC(=S)C2CCCC2N1CCc1c[nH]c2ccccc12
InChIInChI=1S/C17H19N3OS/c21-17-19-16(22)13-5-3-7-15(13)20(17)9-8-11-10-18-14-6-2-1-4-12(11)14/h1-2,4,6,10,13,15,18H,3,5,7-9H2,(H,19,21,22)
InChIKeyJWRSOXUAPMEGFG-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.23
Rot. Bonds3

About 1-[2-(1H-indol-3-yl)ethyl]-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one

1-[2-(1H-indol-3-yl)ethyl]-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one (PubChem CID 74908440) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethyl]-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one
PubChem CID74908440
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name1-[2-(1H-indol-3-yl)ethyl]-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one
SMILESO=C1NC(=S)C2CCCC2N1CCc1c[nH]c2ccccc12
InChIInChI=1S/C17H19N3OS/c21-17-19-16(22)13-5-3-7-15(13)20(17)9-8-11-10-18-14-6-2-1-4-12(11)14/h1-2,4,6,10,13,15,18H,3,5,7-9H2,(H,19,21,22)
InChIKeyJWRSOXUAPMEGFG-UHFFFAOYSA-N
XLogP3.23
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 26393
cyclopropane;5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 143030497
4-ethenyl-1-[2-(1H-indol-3-yl)ethyl]pyrrolidin-2-one
CID 168685303
(1R,5S)-4-benzyl-4-hydroxy-3-[2-(1H-indol-3-yl)ethyl]-3-azabicyclo[3.2.0]heptan-2-one
CID 122207205
(3S)-1-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 6967212
1-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]pyrrolidin-2-one
CID 56872329
4-[2-(1H-indol-3-yl)ethyl]-1,4-thiazinane 1,1-dioxide
CID 2767993
1-(2-morpholin-4-ylethyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one
CID 167998399
(5S)-5-benzyl-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylideneimidazolidin-4-one
CID 135010401
3-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-4,4-dimethyl-3H-isoquinolin-1-one
CID 101020470
3-[2-(3,4-dihydro-2H-pyridin-1-yl)ethyl]-1H-indole
CID 14090369
(3aS,7aS)-2-[3-(1H-indol-3-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6545921

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one (CID 74908440) is 1-[2-(1H-indol-3-yl)ethyl]-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one is O=C1NC(=S)C2CCCC2N1CCc1c[nH]c2ccccc12.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one?
The InChIKey is JWRSOXUAPMEGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c21-17-19-16(22)13-5-3-7-15(13)20(17)9-8-11-10-18-14-6-2-1-4-12(11)14/h1-2,4,6,10,13,15,18H,3,5,7-9H2,(H,19,21,22).
What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one?
1-[2-(1H-indol-3-yl)ethyl]-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one has a molecular weight of 313.43 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)ethyl]-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 74908440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).