3-[[(2R)-1-but-2-ynylpyrrolidin-2-yl]methyl]-5-methylsulfanyl-1H-indole

C18H22N2S — CID 176854869

IUPAC3-[[(2R)-1-but-2-ynylpyrrolidin-2-yl]methyl]-5-methylsulfanyl-1H-indole
SMILESCC#CCN1CCC[C@@H]1Cc1c[nH]c2ccc(SC)cc12
InChIInChI=1S/C18H22N2S/c1-3-4-9-20-10-5-6-15(20)11-14-13-19-18-8-7-16(21-2)12-17(14)18/h7-8,12-13,15,19H,5-6,9-11H2,1-2H3/t15-/m1/s1
InChIKeyJCQAVCGAYPBQKU-OAHLLOKOSA-N
MW298.46 g/mol
LogP3.92
Rot. Bonds4

About 3-[[(2R)-1-but-2-ynylpyrrolidin-2-yl]methyl]-5-methylsulfanyl-1H-indole

3-[[(2R)-1-but-2-ynylpyrrolidin-2-yl]methyl]-5-methylsulfanyl-1H-indole (PubChem CID 176854869) has the molecular formula C18H22N2S and a molecular weight of 298.46 g/mol. Its IUPAC name is 3-[[(2R)-1-but-2-ynylpyrrolidin-2-yl]methyl]-5-methylsulfanyl-1H-indole.

Molecular Properties

Compound Name3-[[(2R)-1-but-2-ynylpyrrolidin-2-yl]methyl]-5-methylsulfanyl-1H-indole
PubChem CID176854869
Molecular FormulaC18H22N2S
Molecular Weight298.46 g/mol
Exact Mass298.15
IUPAC Name3-[[(2R)-1-but-2-ynylpyrrolidin-2-yl]methyl]-5-methylsulfanyl-1H-indole
SMILESCC#CCN1CCC[C@@H]1Cc1c[nH]c2ccc(SC)cc12
InChIInChI=1S/C18H22N2S/c1-3-4-9-20-10-5-6-15(20)11-14-13-19-18-8-7-16(21-2)12-17(14)18/h7-8,12-13,15,19H,5-6,9-11H2,1-2H3/t15-/m1/s1
InChIKeyJCQAVCGAYPBQKU-OAHLLOKOSA-N
XLogP3.92
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methylsulfanyl-3-[[(2R)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methyl]-1H-indole
CID 176854792
2-[3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]propyl]-3H-isoindol-1-one
CID 176854684
1-[(3S)-3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]pyrrolidin-1-yl]ethanone
CID 176854838
3-[[(2R)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
CID 176854734
3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine
CID 59715791
5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 54476619
3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(oxan-4-ylsulfanyl)-1H-indole
CID 176854776
5-methoxy-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indole
CID 176854789
5-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 15521562
ethane;3-ethyl-5-methylsulfanyl-1H-indole
CID 142069450
CID 177026586
CID 177026586
3-[[(2R)-1-[3-(4-fluorophenyl)propyl]pyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
CID 176854864

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-but-2-ynylpyrrolidin-2-yl]methyl]-5-methylsulfanyl-1H-indole?
The IUPAC name of 3-[[(2R)-1-but-2-ynylpyrrolidin-2-yl]methyl]-5-methylsulfanyl-1H-indole (CID 176854869) is 3-[[(2R)-1-but-2-ynylpyrrolidin-2-yl]methyl]-5-methylsulfanyl-1H-indole.
What is the SMILES notation for 3-[[(2R)-1-but-2-ynylpyrrolidin-2-yl]methyl]-5-methylsulfanyl-1H-indole?
The canonical SMILES for 3-[[(2R)-1-but-2-ynylpyrrolidin-2-yl]methyl]-5-methylsulfanyl-1H-indole is CC#CCN1CCC[C@@H]1Cc1c[nH]c2ccc(SC)cc12.
What is the InChIKey of 3-[[(2R)-1-but-2-ynylpyrrolidin-2-yl]methyl]-5-methylsulfanyl-1H-indole?
The InChIKey is JCQAVCGAYPBQKU-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N2S/c1-3-4-9-20-10-5-6-15(20)11-14-13-19-18-8-7-16(21-2)12-17(14)18/h7-8,12-13,15,19H,5-6,9-11H2,1-2H3/t15-/m1/s1.
What are the key properties of 3-[[(2R)-1-but-2-ynylpyrrolidin-2-yl]methyl]-5-methylsulfanyl-1H-indole?
3-[[(2R)-1-but-2-ynylpyrrolidin-2-yl]methyl]-5-methylsulfanyl-1H-indole has a molecular weight of 298.46 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-but-2-ynylpyrrolidin-2-yl]methyl]-5-methylsulfanyl-1H-indole is sourced from PubChem (CID 176854869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).