1-[(3S)-3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]pyrrolidin-1-yl]ethanone

C20H27N3OS — CID 176854838

IUPAC1-[(3S)-3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]pyrrolidin-1-yl]ethanone
SMILESCSc1ccc2[nH]cc(C[C@H]3CCCN3[C@H]3CCN(C(C)=O)C3)c2c1
InChIInChI=1S/C20H27N3OS/c1-14(24)22-9-7-17(13-22)23-8-3-4-16(23)10-15-12-21-20-6-5-18(25-2)11-19(15)20/h5-6,11-12,16-17,21H,3-4,7-10,13H2,1-2H3/t16-,17+/m1/s1
InChIKeyCCDBBOADMFNDIK-SJORKVTESA-N
MW357.52 g/mol
LogP3.52
Rot. Bonds4

About 1-[(3S)-3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]pyrrolidin-1-yl]ethanone

1-[(3S)-3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]pyrrolidin-1-yl]ethanone (PubChem CID 176854838) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 1-[(3S)-3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]pyrrolidin-1-yl]ethanone
PubChem CID176854838
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name1-[(3S)-3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]pyrrolidin-1-yl]ethanone
SMILESCSc1ccc2[nH]cc(C[C@H]3CCCN3[C@H]3CCN(C(C)=O)C3)c2c1
InChIInChI=1S/C20H27N3OS/c1-14(24)22-9-7-17(13-22)23-8-3-4-16(23)10-15-12-21-20-6-5-18(25-2)11-19(15)20/h5-6,11-12,16-17,21H,3-4,7-10,13H2,1-2H3/t16-,17+/m1/s1
InChIKeyCCDBBOADMFNDIK-SJORKVTESA-N
XLogP3.52
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2R)-1-but-2-ynylpyrrolidin-2-yl]methyl]-5-methylsulfanyl-1H-indole
CID 176854869
3-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
CID 176854871
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
ethane;3-ethyl-5-methylsulfanyl-1H-indole
CID 142069450
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-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 15521562
1-[4-[(6-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]ethanone
CID 146409555
3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine
CID 59715791
3-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]propanamide
CID 54079951
3-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl]-5-methylsulfanyl-1H-indole
CID 176862227

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]pyrrolidin-1-yl]ethanone (CID 176854838) is 1-[(3S)-3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]pyrrolidin-1-yl]ethanone is CSc1ccc2[nH]cc(C[C@H]3CCCN3[C@H]3CCN(C(C)=O)C3)c2c1.
What is the InChIKey of 1-[(3S)-3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is CCDBBOADMFNDIK-SJORKVTESA-N. The full InChI is InChI=1S/C20H27N3OS/c1-14(24)22-9-7-17(13-22)23-8-3-4-16(23)10-15-12-21-20-6-5-18(25-2)11-19(15)20/h5-6,11-12,16-17,21H,3-4,7-10,13H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of 1-[(3S)-3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]pyrrolidin-1-yl]ethanone?
1-[(3S)-3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 357.52 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 176854838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).