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Ramosetron

C17H17N3O — CID 135418340

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methanone
SMILESCn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIInChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1
InChIKeyNTHPAPBPFQJABD-LLVKDONJSA-N
MW279.34 g/mol
LogP2.89
Rot. Bonds2

About Ramosetron

Ramosetron (PubChem CID 135418340) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is (1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methanone.

Molecular Properties

Compound NameRamosetron
PubChem CID135418340
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methanone
SMILESCn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIInChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1
InChIKeyNTHPAPBPFQJABD-LLVKDONJSA-N
XLogP2.89
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ondansetron
CID 4595
Alosetron
CID 2099
Cilansetron
CID 6918107
3-(5-Methyl-1H-imidazol-4-yl)-1-(1-methyl-1H-indol-3-yl)-1-propanone
CID 5311136
(R)-Ondansetron
CID 667538
Ondansetron, (3S)-
CID 698135

Frequently Asked Questions

What is the IUPAC name of Ramosetron?
The IUPAC name of Ramosetron (CID 135418340) is (1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methanone.
What is the SMILES notation for Ramosetron?
The canonical SMILES for Ramosetron is Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21.
What is the InChIKey of Ramosetron?
The InChIKey is NTHPAPBPFQJABD-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1.
What are the key properties of Ramosetron?
Ramosetron has a molecular weight of 279.34 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Ramosetron is sourced from PubChem (CID 135418340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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