2-[3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]propyl]-3H-isoindol-1-one

C25H29N3OS — CID 176854684

IUPAC2-[3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]propyl]-3H-isoindol-1-one
SMILESCSc1ccc2[nH]cc(C[C@H]3CCCN3CCCN3Cc4ccccc4C3=O)c2c1
InChIInChI=1S/C25H29N3OS/c1-30-21-9-10-24-23(15-21)19(16-26-24)14-20-7-4-11-27(20)12-5-13-28-17-18-6-2-3-8-22(18)25(28)29/h2-3,6,8-10,15-16,20,26H,4-5,7,11-14,17H2,1H3/t20-/m1/s1
InChIKeyFARMTSPRVVZNGU-HXUWFJFHSA-N
MW419.59 g/mol
LogP4.94
Rot. Bonds7

About 2-[3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]propyl]-3H-isoindol-1-one

2-[3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]propyl]-3H-isoindol-1-one (PubChem CID 176854684) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is 2-[3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]propyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]propyl]-3H-isoindol-1-one
PubChem CID176854684
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC Name2-[3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]propyl]-3H-isoindol-1-one
SMILESCSc1ccc2[nH]cc(C[C@H]3CCCN3CCCN3Cc4ccccc4C3=O)c2c1
InChIInChI=1S/C25H29N3OS/c1-30-21-9-10-24-23(15-21)19(16-26-24)14-20-7-4-11-27(20)12-5-13-28-17-18-6-2-3-8-22(18)25(28)29/h2-3,6,8-10,15-16,20,26H,4-5,7,11-14,17H2,1H3/t20-/m1/s1
InChIKeyFARMTSPRVVZNGU-HXUWFJFHSA-N
XLogP4.94
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]propyl]-3H-isoindol-1-one with MolForge

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Related Compounds

2-[4-[(2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]butyl]-3H-isoindol-1-one
CID 176854861
2-[3-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]propyl]-3H-isoindol-1-one
CID 177026422
5-methylsulfanyl-3-[[(2R)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methyl]-1H-indole
CID 176854792
3-[[(2R)-1-but-2-ynylpyrrolidin-2-yl]methyl]-5-methylsulfanyl-1H-indole
CID 176854869
1-[(3S)-3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]pyrrolidin-1-yl]ethanone
CID 176854838
2-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione
CID 22875366
formaldehyde;4-[2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-N-methylbutan-1-amine
CID 177026451
3-[[(2R)-1-[3-(4-fluorophenyl)propyl]pyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
CID 176854864
3-[[(2R)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
CID 176854734
5-methoxy-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indole
CID 176854789
5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 54476619
3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-5-(1-methylpiperidin-4-yl)-1H-indole
CID 177026594

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]propyl]-3H-isoindol-1-one?
The IUPAC name of 2-[3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]propyl]-3H-isoindol-1-one (CID 176854684) is 2-[3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]propyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]propyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]propyl]-3H-isoindol-1-one is CSc1ccc2[nH]cc(C[C@H]3CCCN3CCCN3Cc4ccccc4C3=O)c2c1.
What is the InChIKey of 2-[3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]propyl]-3H-isoindol-1-one?
The InChIKey is FARMTSPRVVZNGU-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-30-21-9-10-24-23(15-21)19(16-26-24)14-20-7-4-11-27(20)12-5-13-28-17-18-6-2-3-8-22(18)25(28)29/h2-3,6,8-10,15-16,20,26H,4-5,7,11-14,17H2,1H3/t20-/m1/s1.
What are the key properties of 2-[3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]propyl]-3H-isoindol-1-one?
2-[3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]propyl]-3H-isoindol-1-one has a molecular weight of 419.59 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]propyl]-3H-isoindol-1-one is sourced from PubChem (CID 176854684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).