(2S,3S)-N-(1H-indol-7-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine

C18H22N4O — CID 128965783

IUPAC(2S,3S)-N-(1H-indol-7-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine
SMILESCn1ccnc1[C@H]1OCCC[C@@H]1NCc1cccc2cc[nH]c12
InChIInChI=1S/C18H22N4O/c1-22-10-9-20-18(22)17-15(6-3-11-23-17)21-12-14-5-2-4-13-7-8-19-16(13)14/h2,4-5,7-10,15,17,19,21H,3,6,11-12H2,1H3/t15-,17-/m0/s1
InChIKeyZADSWEFDAOMNGG-RDJZCZTQSA-N
MW310.40 g/mol
LogP2.91
Rot. Bonds4

About (2S,3S)-N-(1H-indol-7-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine

(2S,3S)-N-(1H-indol-7-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine (PubChem CID 128965783) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is (2S,3S)-N-(1H-indol-7-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-(1H-indol-7-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine
PubChem CID128965783
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name(2S,3S)-N-(1H-indol-7-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine
SMILESCn1ccnc1[C@H]1OCCC[C@@H]1NCc1cccc2cc[nH]c12
InChIInChI=1S/C18H22N4O/c1-22-10-9-20-18(22)17-15(6-3-11-23-17)21-12-14-5-2-4-13-7-8-19-16(13)14/h2,4-5,7-10,15,17,19,21H,3,6,11-12H2,1H3/t15-,17-/m0/s1
InChIKeyZADSWEFDAOMNGG-RDJZCZTQSA-N
XLogP2.91
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-N-(1H-indol-7-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(1H-indol-7-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine?
The IUPAC name of (2S,3S)-N-(1H-indol-7-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine (CID 128965783) is (2S,3S)-N-(1H-indol-7-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine.
What is the SMILES notation for (2S,3S)-N-(1H-indol-7-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine?
The canonical SMILES for (2S,3S)-N-(1H-indol-7-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine is Cn1ccnc1[C@H]1OCCC[C@@H]1NCc1cccc2cc[nH]c12.
What is the InChIKey of (2S,3S)-N-(1H-indol-7-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine?
The InChIKey is ZADSWEFDAOMNGG-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H22N4O/c1-22-10-9-20-18(22)17-15(6-3-11-23-17)21-12-14-5-2-4-13-7-8-19-16(13)14/h2,4-5,7-10,15,17,19,21H,3,6,11-12H2,1H3/t15-,17-/m0/s1.
What are the key properties of (2S,3S)-N-(1H-indol-7-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine?
(2S,3S)-N-(1H-indol-7-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine has a molecular weight of 310.40 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(1H-indol-7-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine is sourced from PubChem (CID 128965783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).