Almotriptan

C17H25N3O2S — CID 123606

IUPACN,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine
SMILESCN(C)CCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)N3CCCC3
InChIInChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3
InChIKeyWKEMJKQOLOHJLZ-UHFFFAOYSA-N
MW335.50 g/mol
LogP1.60
Rot. Bonds6

About Almotriptan

Almotriptan (PubChem CID 123606) has the molecular formula C17H25N3O2S and a molecular weight of 335.50 g/mol. Its IUPAC name is N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine.

Molecular Properties

Compound NameAlmotriptan
PubChem CID123606
Molecular FormulaC17H25N3O2S
Molecular Weight335.50 g/mol
Exact Mass335.17
IUPAC NameN,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine
SMILESCN(C)CCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)N3CCCC3
InChIInChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3
InChIKeyWKEMJKQOLOHJLZ-UHFFFAOYSA-N
XLogP1.60
TPSA64.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity483

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Sumatriptan
CID 5358
N,N-Dimethyltryptamine
CID 6089
Eletriptan
CID 77993
Sumatriptan Succinate
CID 59772
Gramine
CID 6890
Naratriptan
CID 4440
Methyltryptamine
CID 6088
Alpha-Ethyltryptamine
CID 8367
Naratriptan Hydrochloride
CID 60875
N,N-Diethyltryptamine
CID 6090
Eletriptan Hydrobromide
CID 656631
5-Methyltryptamine
CID 15760

Frequently Asked Questions

What is the IUPAC name of Almotriptan?
The IUPAC name of Almotriptan (CID 123606) is N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine.
What is the SMILES notation for Almotriptan?
The canonical SMILES for Almotriptan is CN(C)CCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)N3CCCC3.
What is the InChIKey of Almotriptan?
The InChIKey is WKEMJKQOLOHJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3.
What are the key properties of Almotriptan?
Almotriptan has a molecular weight of 335.50 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Almotriptan is sourced from PubChem (CID 123606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).