2-methyl-4-[3-[[1-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-indol-5-yl]butan-2-ol

C24H37N3O3S — CID 19077568

IUPAC2-methyl-4-[3-[[1-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-indol-5-yl]butan-2-ol
SMILESCC(C)(O)CCc1ccc2[nH]cc(CC3CCCN3CC3CCCN3S(C)(=O)=O)c2c1
InChIInChI=1S/C24H37N3O3S/c1-24(2,28)11-10-18-8-9-23-22(14-18)19(16-25-23)15-20-6-4-12-26(20)17-21-7-5-13-27(21)31(3,29)30/h8-9,14,16,20-21,25,28H,4-7,10-13,15,17H2,1-3H3
InChIKeyVRAHWSLGDXVFHB-UHFFFAOYSA-N
MW447.65 g/mol
LogP3.30
Rot. Bonds8

About 2-methyl-4-[3-[[1-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-indol-5-yl]butan-2-ol

2-methyl-4-[3-[[1-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-indol-5-yl]butan-2-ol (PubChem CID 19077568) has the molecular formula C24H37N3O3S and a molecular weight of 447.65 g/mol. Its IUPAC name is 2-methyl-4-[3-[[1-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-indol-5-yl]butan-2-ol.

Molecular Properties

Compound Name2-methyl-4-[3-[[1-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-indol-5-yl]butan-2-ol
PubChem CID19077568
Molecular FormulaC24H37N3O3S
Molecular Weight447.65 g/mol
Exact Mass447.26
IUPAC Name2-methyl-4-[3-[[1-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-indol-5-yl]butan-2-ol
SMILESCC(C)(O)CCc1ccc2[nH]cc(CC3CCCN3CC3CCCN3S(C)(=O)=O)c2c1
InChIInChI=1S/C24H37N3O3S/c1-24(2,28)11-10-18-8-9-23-22(14-18)19(16-25-23)15-20-6-4-12-26(20)17-21-7-5-13-27(21)31(3,29)30/h8-9,14,16,20-21,25,28H,4-7,10-13,15,17H2,1-3H3
InChIKeyVRAHWSLGDXVFHB-UHFFFAOYSA-N
XLogP3.30
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.65
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[[1-[(1-benzylpyrrolidin-3-yl)methyl]pyrrolidin-2-yl]methyl]-1H-indol-5-yl]-2-methylbutan-2-ol
CID 19077573
1-[(2R)-2-[[5-(2-ethylsulfonylethyl)-1H-indol-3-yl]methyl]pyrrolidin-1-yl]propan-2-ol
CID 67716618
2-methyl-5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]pentan-2-ol
CID 22870340
5-(2-ethylsulfonylethyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 19970230
3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-1H-indole
CID 113086472
3-[[(2R)-1-[2-(benzenesulfinyl)ethyl]pyrrolidin-2-yl]methyl]-5-(2-ethylsulfonylethyl)-1H-indole
CID 22873797
2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethanesulfonamide
CID 15840027
3-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]propanamide
CID 54079951
5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 67074900
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;ethene
CID 143897190
N-methyl-1-[3-[[1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide
CID 101364287
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(Z)-but-2-enedioic acid
CID 46195791

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-[[1-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-indol-5-yl]butan-2-ol?
The IUPAC name of 2-methyl-4-[3-[[1-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-indol-5-yl]butan-2-ol (CID 19077568) is 2-methyl-4-[3-[[1-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-indol-5-yl]butan-2-ol.
What is the SMILES notation for 2-methyl-4-[3-[[1-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-indol-5-yl]butan-2-ol?
The canonical SMILES for 2-methyl-4-[3-[[1-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-indol-5-yl]butan-2-ol is CC(C)(O)CCc1ccc2[nH]cc(CC3CCCN3CC3CCCN3S(C)(=O)=O)c2c1.
What is the InChIKey of 2-methyl-4-[3-[[1-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-indol-5-yl]butan-2-ol?
The InChIKey is VRAHWSLGDXVFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O3S/c1-24(2,28)11-10-18-8-9-23-22(14-18)19(16-25-23)15-20-6-4-12-26(20)17-21-7-5-13-27(21)31(3,29)30/h8-9,14,16,20-21,25,28H,4-7,10-13,15,17H2,1-3H3.
What are the key properties of 2-methyl-4-[3-[[1-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-indol-5-yl]butan-2-ol?
2-methyl-4-[3-[[1-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-indol-5-yl]butan-2-ol has a molecular weight of 447.65 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-[[1-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-indol-5-yl]butan-2-ol is sourced from PubChem (CID 19077568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).