3-[5-(methylsulfonylmethyl)-1H-indol-3-yl]propan-1-ol

C13H17NO3S — CID 19921664

IUPAC3-[5-(methylsulfonylmethyl)-1H-indol-3-yl]propan-1-ol
SMILESCS(=O)(=O)Cc1ccc2[nH]cc(CCCO)c2c1
InChIInChI=1S/C13H17NO3S/c1-18(16,17)9-10-4-5-13-12(7-10)11(8-14-13)3-2-6-15/h4-5,7-8,14-15H,2-3,6,9H2,1H3
InChIKeyMSCMAXKYDMMDQS-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.64
Rot. Bonds5

About 3-[5-(methylsulfonylmethyl)-1H-indol-3-yl]propan-1-ol

3-[5-(methylsulfonylmethyl)-1H-indol-3-yl]propan-1-ol (PubChem CID 19921664) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-[5-(methylsulfonylmethyl)-1H-indol-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-(methylsulfonylmethyl)-1H-indol-3-yl]propan-1-ol
PubChem CID19921664
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-[5-(methylsulfonylmethyl)-1H-indol-3-yl]propan-1-ol
SMILESCS(=O)(=O)Cc1ccc2[nH]cc(CCCO)c2c1
InChIInChI=1S/C13H17NO3S/c1-18(16,17)9-10-4-5-13-12(7-10)11(8-14-13)3-2-6-15/h4-5,7-8,14-15H,2-3,6,9H2,1H3
InChIKeyMSCMAXKYDMMDQS-UHFFFAOYSA-N
XLogP1.64
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(3-hydroxypropyl)-1H-indol-5-yl]-N-methylmethanesulfonamide
CID 10660550
3-(3-hydroxypropyl)-1H-indole-5-carboxylic acid
CID 19921669
2-[5-(hydroxymethyl)-1H-indol-3-yl]ethanol
CID 118042200
4-[[3-(3-hydroxypropyl)-1H-indol-5-yl]methyl]-3-methyl-1,3-oxazolidin-2-one
CID 67665325
N-methyl-1-[3-[2-(methylamino)ethyl]-1H-indol-5-yl]methanesulfonamide
CID 10826690
N-[(3-propyl-1H-indol-5-yl)methyl]methanesulfonamide
CID 174336078
[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methanol
CID 10262849
3-(2-methylsulfonylethyl)-5-propan-2-yl-1H-indole
CID 156566204
N-[2-[3-[2-(methanesulfonamido)ethyl]-1H-indol-5-yl]ethyl]formamide
CID 14209532
2-(5-tert-butyl-1H-indol-3-yl)ethanol
CID 82277489
3-(5-methylsulfonyl-1H-indol-3-yl)propanoic acid
CID 83984871
2-[5-(hydroxymethyl)-1H-indol-3-yl]ethylcarbamic acid
CID 70391610

Frequently Asked Questions

What is the IUPAC name of 3-[5-(methylsulfonylmethyl)-1H-indol-3-yl]propan-1-ol?
The IUPAC name of 3-[5-(methylsulfonylmethyl)-1H-indol-3-yl]propan-1-ol (CID 19921664) is 3-[5-(methylsulfonylmethyl)-1H-indol-3-yl]propan-1-ol.
What is the SMILES notation for 3-[5-(methylsulfonylmethyl)-1H-indol-3-yl]propan-1-ol?
The canonical SMILES for 3-[5-(methylsulfonylmethyl)-1H-indol-3-yl]propan-1-ol is CS(=O)(=O)Cc1ccc2[nH]cc(CCCO)c2c1.
What is the InChIKey of 3-[5-(methylsulfonylmethyl)-1H-indol-3-yl]propan-1-ol?
The InChIKey is MSCMAXKYDMMDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-18(16,17)9-10-4-5-13-12(7-10)11(8-14-13)3-2-6-15/h4-5,7-8,14-15H,2-3,6,9H2,1H3.
What are the key properties of 3-[5-(methylsulfonylmethyl)-1H-indol-3-yl]propan-1-ol?
3-[5-(methylsulfonylmethyl)-1H-indol-3-yl]propan-1-ol has a molecular weight of 267.35 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(methylsulfonylmethyl)-1H-indol-3-yl]propan-1-ol is sourced from PubChem (CID 19921664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).