[3-(propan-2-ylsulfonylmethyl)-1H-indol-7-yl]methanamine

C13H18N2O2S — CID 117181682

IUPAC[3-(propan-2-ylsulfonylmethyl)-1H-indol-7-yl]methanamine
SMILESCC(C)S(=O)(=O)Cc1c[nH]c2c(CN)cccc12
InChIInChI=1S/C13H18N2O2S/c1-9(2)18(16,17)8-11-7-15-13-10(6-14)4-3-5-12(11)13/h3-5,7,9,15H,6,8,14H2,1-2H3
InChIKeySRQOUUOQABOWKT-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.95
Rot. Bonds4

About [3-(propan-2-ylsulfonylmethyl)-1H-indol-7-yl]methanamine

[3-(propan-2-ylsulfonylmethyl)-1H-indol-7-yl]methanamine (PubChem CID 117181682) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is [3-(propan-2-ylsulfonylmethyl)-1H-indol-7-yl]methanamine.

Molecular Properties

Compound Name[3-(propan-2-ylsulfonylmethyl)-1H-indol-7-yl]methanamine
PubChem CID117181682
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name[3-(propan-2-ylsulfonylmethyl)-1H-indol-7-yl]methanamine
SMILESCC(C)S(=O)(=O)Cc1c[nH]c2c(CN)cccc12
InChIInChI=1S/C13H18N2O2S/c1-9(2)18(16,17)8-11-7-15-13-10(6-14)4-3-5-12(11)13/h3-5,7,9,15H,6,8,14H2,1-2H3
InChIKeySRQOUUOQABOWKT-UHFFFAOYSA-N
XLogP1.95
TPSA75.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(propan-2-ylsulfonylmethyl)-1H-indole-7-carboxylic acid
CID 117182125
[3-(propan-2-ylsulfonylmethyl)-1-benzofuran-7-yl]methanamine
CID 117180942
[3-(methylaminomethyl)-1H-indol-7-yl]methanamine
CID 117181665
[3-(pyrrolidin-1-ylmethyl)-1H-indol-7-yl]methanamine
CID 84692922
3-(aminomethyl)-1H-indole-7-carbaldehyde
CID 88961406
4-[[7-(aminomethyl)-1H-indol-3-yl]methoxy]phenol
CID 117181714
1-(7-ethyl-1H-indol-3-yl)butan-2-amine
CID 154181307
[2-[4-(propan-2-ylsulfonylmethyl)phenyl]phenyl]methanamine
CID 64697236
3-[[7-(aminomethyl)-1H-indol-3-yl]methoxy]phenol
CID 117181704
[7-(phenylmethoxymethyl)-1H-indol-3-yl]methanamine
CID 34178501
(7-nitro-1H-indol-3-yl)methanamine
CID 76844656
3-(benzenesulfonylmethyl)-7-methoxy-1H-indole
CID 146164758

Frequently Asked Questions

What is the IUPAC name of [3-(propan-2-ylsulfonylmethyl)-1H-indol-7-yl]methanamine?
The IUPAC name of [3-(propan-2-ylsulfonylmethyl)-1H-indol-7-yl]methanamine (CID 117181682) is [3-(propan-2-ylsulfonylmethyl)-1H-indol-7-yl]methanamine.
What is the SMILES notation for [3-(propan-2-ylsulfonylmethyl)-1H-indol-7-yl]methanamine?
The canonical SMILES for [3-(propan-2-ylsulfonylmethyl)-1H-indol-7-yl]methanamine is CC(C)S(=O)(=O)Cc1c[nH]c2c(CN)cccc12.
What is the InChIKey of [3-(propan-2-ylsulfonylmethyl)-1H-indol-7-yl]methanamine?
The InChIKey is SRQOUUOQABOWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-9(2)18(16,17)8-11-7-15-13-10(6-14)4-3-5-12(11)13/h3-5,7,9,15H,6,8,14H2,1-2H3.
What are the key properties of [3-(propan-2-ylsulfonylmethyl)-1H-indol-7-yl]methanamine?
[3-(propan-2-ylsulfonylmethyl)-1H-indol-7-yl]methanamine has a molecular weight of 266.37 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(propan-2-ylsulfonylmethyl)-1H-indol-7-yl]methanamine is sourced from PubChem (CID 117181682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).