(2S)-2-amino-3-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)propan-1-ol

C13H20N2O2 — CID 167214633

IUPAC(2S)-2-amino-3-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)propan-1-ol
SMILESCOc1ccc2c(c1)C(C[C@H](N)CO)C(C)N2
InChIInChI=1S/C13H20N2O2/c1-8-11(5-9(14)7-16)12-6-10(17-2)3-4-13(12)15-8/h3-4,6,8-9,11,15-16H,5,7,14H2,1-2H3/t8?,9-,11?/m0/s1
InChIKeyVLNBFGOLVLUOSD-YUCVTWSNSA-N
MW236.31 g/mol
LogP1.30
Rot. Bonds4

About (2S)-2-amino-3-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)propan-1-ol

(2S)-2-amino-3-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)propan-1-ol (PubChem CID 167214633) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2S)-2-amino-3-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-3-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)propan-1-ol
PubChem CID167214633
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name(2S)-2-amino-3-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)propan-1-ol
SMILESCOc1ccc2c(c1)C(C[C@H](N)CO)C(C)N2
InChIInChI=1S/C13H20N2O2/c1-8-11(5-9(14)7-16)12-6-10(17-2)3-4-13(12)15-8/h3-4,6,8-9,11,15-16H,5,7,14H2,1-2H3/t8?,9-,11?/m0/s1
InChIKeyVLNBFGOLVLUOSD-YUCVTWSNSA-N
XLogP1.30
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)propan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)acetate
CID 21449392
(2S,3S)-5-methoxy-2,3-dimethyl-2,3-dihydro-1H-indole
CID 71486083
(7-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)methanol
CID 84624913
(3S)-7-(dimethylamino)-3-[4-[[4-[[(3S)-7-(dimethylamino)-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]-[4-[[(3S)-7-(dimethylamino)-1-(6-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]methyl]anilino]-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)heptan-2-one
CID 10235677
(2S)-2-amino-3-(3-methoxyphenyl)propan-1-ol
CID 28804581
ethyl (2R,3S,4R)-6-methoxy-3-methyl-4-[(E)-prop-1-enyl]-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 102150650
2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 14412118
(2S)-2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 11788635
(7-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)methanol
CID 84636572
(2S)-2-amino-3-(4-methoxyphenyl)propan-1-ol;hydrochloride
CID 131875869
(2S)-2-amino-3-(5-methoxyindol-1-yl)propan-1-ol
CID 178146613
(6-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)methanol
CID 84624949

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)propan-1-ol?
The IUPAC name of (2S)-2-amino-3-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)propan-1-ol (CID 167214633) is (2S)-2-amino-3-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)propan-1-ol.
What is the SMILES notation for (2S)-2-amino-3-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)propan-1-ol?
The canonical SMILES for (2S)-2-amino-3-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)propan-1-ol is COc1ccc2c(c1)C(C[C@H](N)CO)C(C)N2.
What is the InChIKey of (2S)-2-amino-3-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)propan-1-ol?
The InChIKey is VLNBFGOLVLUOSD-YUCVTWSNSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-8-11(5-9(14)7-16)12-6-10(17-2)3-4-13(12)15-8/h3-4,6,8-9,11,15-16H,5,7,14H2,1-2H3/t8?,9-,11?/m0/s1.
What are the key properties of (2S)-2-amino-3-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)propan-1-ol?
(2S)-2-amino-3-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)propan-1-ol has a molecular weight of 236.31 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)propan-1-ol is sourced from PubChem (CID 167214633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).