3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(oxan-4-ylsulfanyl)-1H-indole

C19H26N2OS — CID 176854776

IUPAC3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(oxan-4-ylsulfanyl)-1H-indole
SMILESCN1CCC[C@@H]1Cc1c[nH]c2ccc(SC3CCOCC3)cc12
InChIInChI=1S/C19H26N2OS/c1-21-8-2-3-15(21)11-14-13-20-19-5-4-17(12-18(14)19)23-16-6-9-22-10-7-16/h4-5,12-13,15-16,20H,2-3,6-11H2,1H3/t15-/m1/s1
InChIKeyOHWVHKWLHMMVSM-OAHLLOKOSA-N
MW330.50 g/mol
LogP4.08
Rot. Bonds4

About 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(oxan-4-ylsulfanyl)-1H-indole

3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(oxan-4-ylsulfanyl)-1H-indole (PubChem CID 176854776) has the molecular formula C19H26N2OS and a molecular weight of 330.50 g/mol. Its IUPAC name is 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(oxan-4-ylsulfanyl)-1H-indole.

Molecular Properties

Compound Name3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(oxan-4-ylsulfanyl)-1H-indole
PubChem CID176854776
Molecular FormulaC19H26N2OS
Molecular Weight330.50 g/mol
Exact Mass330.18
IUPAC Name3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(oxan-4-ylsulfanyl)-1H-indole
SMILESCN1CCC[C@@H]1Cc1c[nH]c2ccc(SC3CCOCC3)cc12
InChIInChI=1S/C19H26N2OS/c1-21-8-2-3-15(21)11-14-13-20-19-5-4-17(12-18(14)19)23-16-6-9-22-10-7-16/h4-5,12-13,15-16,20H,2-3,6-11H2,1H3/t15-/m1/s1
InChIKeyOHWVHKWLHMMVSM-OAHLLOKOSA-N
XLogP4.08
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 15521562
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
5-ethenyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 10220397
N-methyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole-5-sulfonamide
CID 163863896
[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]thiourea
CID 19040775
5-(2-ethylsulfonylethyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 19970230
2-methyl-5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]pentan-2-ol
CID 22870340
N,N-dibenzyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine
CID 54377816
3-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]propanamide
CID 54079951
2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethanesulfonamide
CID 15840027
5-[(8aR)-1,2,3,5,8,8a-hexahydroindolizin-7-yl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 15546220

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(oxan-4-ylsulfanyl)-1H-indole?
The IUPAC name of 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(oxan-4-ylsulfanyl)-1H-indole (CID 176854776) is 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(oxan-4-ylsulfanyl)-1H-indole.
What is the SMILES notation for 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(oxan-4-ylsulfanyl)-1H-indole?
The canonical SMILES for 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(oxan-4-ylsulfanyl)-1H-indole is CN1CCC[C@@H]1Cc1c[nH]c2ccc(SC3CCOCC3)cc12.
What is the InChIKey of 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(oxan-4-ylsulfanyl)-1H-indole?
The InChIKey is OHWVHKWLHMMVSM-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26N2OS/c1-21-8-2-3-15(21)11-14-13-20-19-5-4-17(12-18(14)19)23-16-6-9-22-10-7-16/h4-5,12-13,15-16,20H,2-3,6-11H2,1H3/t15-/m1/s1.
What are the key properties of 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(oxan-4-ylsulfanyl)-1H-indole?
3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(oxan-4-ylsulfanyl)-1H-indole has a molecular weight of 330.50 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(oxan-4-ylsulfanyl)-1H-indole is sourced from PubChem (CID 176854776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).