2-[1H-indol-7-ylmethyl(methyl)amino]ethanol;2-[1H-indol-7-ylmethyl(methyl)amino]ethyl methanesulfonate

C25H34N4O4S — CID 159652116

IUPAC2-[1H-indol-7-ylmethyl(methyl)amino]ethanol;2-[1H-indol-7-ylmethyl(methyl)amino]ethyl methanesulfonate
SMILESCN(CCO)Cc1cccc2cc[nH]c12.CN(CCOS(C)(=O)=O)Cc1cccc2cc[nH]c12
InChIInChI=1S/C13H18N2O3S.C12H16N2O/c1-15(8-9-18-19(2,16)17)10-12-5-3-4-11-6-7-14-13(11)12;1-14(7-8-15)9-11-4-2-3-10-5-6-13-12(10)11/h3-7,14H,8-10H2,1-2H3;2-6,13,15H,7-9H2,1H3
InChIKeyMRRWQRCSSRHPDW-UHFFFAOYSA-N
MW486.64 g/mol
LogP3.17
Rot. Bonds10

About 2-[1H-indol-7-ylmethyl(methyl)amino]ethanol;2-[1H-indol-7-ylmethyl(methyl)amino]ethyl methanesulfonate

2-[1H-indol-7-ylmethyl(methyl)amino]ethanol;2-[1H-indol-7-ylmethyl(methyl)amino]ethyl methanesulfonate (PubChem CID 159652116) has the molecular formula C25H34N4O4S and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-[1H-indol-7-ylmethyl(methyl)amino]ethanol;2-[1H-indol-7-ylmethyl(methyl)amino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1H-indol-7-ylmethyl(methyl)amino]ethanol;2-[1H-indol-7-ylmethyl(methyl)amino]ethyl methanesulfonate
PubChem CID159652116
Molecular FormulaC25H34N4O4S
Molecular Weight486.64 g/mol
Exact Mass486.23
IUPAC Name2-[1H-indol-7-ylmethyl(methyl)amino]ethanol;2-[1H-indol-7-ylmethyl(methyl)amino]ethyl methanesulfonate
SMILESCN(CCO)Cc1cccc2cc[nH]c12.CN(CCOS(C)(=O)=O)Cc1cccc2cc[nH]c12
InChIInChI=1S/C13H18N2O3S.C12H16N2O/c1-15(8-9-18-19(2,16)17)10-12-5-3-4-11-6-7-14-13(11)12;1-14(7-8-15)9-11-4-2-3-10-5-6-13-12(10)11/h3-7,14H,8-10H2,1-2H3;2-6,13,15H,7-9H2,1H3
InChIKeyMRRWQRCSSRHPDW-UHFFFAOYSA-N
XLogP3.17
TPSA101.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1H-indol-7-yl)ethyl-methylamino]ethanol
CID 20729409
2-(1H-indol-7-yl)ethanol
CID 22556873
1-(1H-indol-7-yl)-N-methylmethanesulfonamide
CID 146446841
N-(1H-indol-7-ylmethyl)-N-methyl-3-(4-methylphenyl)prop-2-en-1-amine
CID 176731953
N-(1H-indol-7-ylmethyl)-3-(2-methoxyphenyl)-N-methylprop-2-en-1-amine
CID 176731978
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(1H-indol-7-yl)-N-methylmethanamine
CID 77092242
2-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methylethanamine
CID 75518372
4-[3-[1H-indol-7-ylmethyl(methyl)amino]prop-1-enyl]benzonitrile
CID 176731956
7-(2,2-dimethylpropyl)-1H-indole
CID 69029945
7-[(2-methylpropan-2-yl)oxymethyl]-1H-indole
CID 59674725
2-[2-hydroxyethyl(methyl)amino]ethyl sulfate
CID 59107411
3-(1H-indol-7-ylmethylamino)-4-methylpentan-1-ol
CID 103701053

Frequently Asked Questions

What is the IUPAC name of 2-[1H-indol-7-ylmethyl(methyl)amino]ethanol;2-[1H-indol-7-ylmethyl(methyl)amino]ethyl methanesulfonate?
The IUPAC name of 2-[1H-indol-7-ylmethyl(methyl)amino]ethanol;2-[1H-indol-7-ylmethyl(methyl)amino]ethyl methanesulfonate (CID 159652116) is 2-[1H-indol-7-ylmethyl(methyl)amino]ethanol;2-[1H-indol-7-ylmethyl(methyl)amino]ethyl methanesulfonate.
What is the SMILES notation for 2-[1H-indol-7-ylmethyl(methyl)amino]ethanol;2-[1H-indol-7-ylmethyl(methyl)amino]ethyl methanesulfonate?
The canonical SMILES for 2-[1H-indol-7-ylmethyl(methyl)amino]ethanol;2-[1H-indol-7-ylmethyl(methyl)amino]ethyl methanesulfonate is CN(CCO)Cc1cccc2cc[nH]c12.CN(CCOS(C)(=O)=O)Cc1cccc2cc[nH]c12.
What is the InChIKey of 2-[1H-indol-7-ylmethyl(methyl)amino]ethanol;2-[1H-indol-7-ylmethyl(methyl)amino]ethyl methanesulfonate?
The InChIKey is MRRWQRCSSRHPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S.C12H16N2O/c1-15(8-9-18-19(2,16)17)10-12-5-3-4-11-6-7-14-13(11)12;1-14(7-8-15)9-11-4-2-3-10-5-6-13-12(10)11/h3-7,14H,8-10H2,1-2H3;2-6,13,15H,7-9H2,1H3.
What are the key properties of 2-[1H-indol-7-ylmethyl(methyl)amino]ethanol;2-[1H-indol-7-ylmethyl(methyl)amino]ethyl methanesulfonate?
2-[1H-indol-7-ylmethyl(methyl)amino]ethanol;2-[1H-indol-7-ylmethyl(methyl)amino]ethyl methanesulfonate has a molecular weight of 486.64 g/mol, XLogP of 3.17, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1H-indol-7-ylmethyl(methyl)amino]ethanol;2-[1H-indol-7-ylmethyl(methyl)amino]ethyl methanesulfonate is sourced from PubChem (CID 159652116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).