1-(dimethylamino)-2-(4-methoxy-1H-indol-3-yl)butane-1,1-diol

C15H22N2O3 — CID 166106894

IUPAC1-(dimethylamino)-2-(4-methoxy-1H-indol-3-yl)butane-1,1-diol
SMILESCCC(c1c[nH]c2cccc(OC)c12)C(O)(O)N(C)C
InChIInChI=1S/C15H22N2O3/c1-5-11(15(18,19)17(2)3)10-9-16-12-7-6-8-13(20-4)14(10)12/h6-9,11,16,18-19H,5H2,1-4H3
InChIKeyASVNNXUAWKJWFK-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.87
Rot. Bonds5

About 1-(dimethylamino)-2-(4-methoxy-1H-indol-3-yl)butane-1,1-diol

1-(dimethylamino)-2-(4-methoxy-1H-indol-3-yl)butane-1,1-diol (PubChem CID 166106894) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-(dimethylamino)-2-(4-methoxy-1H-indol-3-yl)butane-1,1-diol.

Molecular Properties

Compound Name1-(dimethylamino)-2-(4-methoxy-1H-indol-3-yl)butane-1,1-diol
PubChem CID166106894
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-(dimethylamino)-2-(4-methoxy-1H-indol-3-yl)butane-1,1-diol
SMILESCCC(c1c[nH]c2cccc(OC)c12)C(O)(O)N(C)C
InChIInChI=1S/C15H22N2O3/c1-5-11(15(18,19)17(2)3)10-9-16-12-7-6-8-13(20-4)14(10)12/h6-9,11,16,18-19H,5H2,1-4H3
InChIKeyASVNNXUAWKJWFK-UHFFFAOYSA-N
XLogP1.87
TPSA68.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(4-methoxy-1H-indol-3-yl)ethanol
CID 83173825
1-(4-methoxy-1H-indol-3-yl)ethanol
CID 117194998
1-[(3S)-3-(4-methoxy-1H-indol-3-yl)-3-phenylpropyl]-2-[3-(4-methoxy-1H-indol-3-yl)-3-phenylpropyl]-1,2-dimethylhydrazine
CID 67268953
4-(4-methoxy-1H-indol-3-yl)-N-methyl-4-phenylbutan-1-amine
CID 58088594
(1R)-1-(4-propan-2-yloxy-1H-indol-3-yl)propan-1-ol
CID 83173271
methane;1,1,2,2-tetradeuterio-2-(4-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine
CID 163558839
3-(2-ethylselanylethyl)-4-methoxy-1H-indole
CID 167475252
3-fluoro-4-methoxy-1H-indole
CID 162696038
1-(4-methoxy-1H-indol-3-yl)butan-1-one
CID 83163491
2-(4-methoxy-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 166169676
N-(1-hydroxybutan-2-yl)-2-(4-methoxy-1H-indol-3-yl)acetamide
CID 110005854
2-[(3-butan-2-yl-1H-indol-4-yl)oxy]acetic acid
CID 71737103

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-2-(4-methoxy-1H-indol-3-yl)butane-1,1-diol?
The IUPAC name of 1-(dimethylamino)-2-(4-methoxy-1H-indol-3-yl)butane-1,1-diol (CID 166106894) is 1-(dimethylamino)-2-(4-methoxy-1H-indol-3-yl)butane-1,1-diol.
What is the SMILES notation for 1-(dimethylamino)-2-(4-methoxy-1H-indol-3-yl)butane-1,1-diol?
The canonical SMILES for 1-(dimethylamino)-2-(4-methoxy-1H-indol-3-yl)butane-1,1-diol is CCC(c1c[nH]c2cccc(OC)c12)C(O)(O)N(C)C.
What is the InChIKey of 1-(dimethylamino)-2-(4-methoxy-1H-indol-3-yl)butane-1,1-diol?
The InChIKey is ASVNNXUAWKJWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-5-11(15(18,19)17(2)3)10-9-16-12-7-6-8-13(20-4)14(10)12/h6-9,11,16,18-19H,5H2,1-4H3.
What are the key properties of 1-(dimethylamino)-2-(4-methoxy-1H-indol-3-yl)butane-1,1-diol?
1-(dimethylamino)-2-(4-methoxy-1H-indol-3-yl)butane-1,1-diol has a molecular weight of 278.35 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-2-(4-methoxy-1H-indol-3-yl)butane-1,1-diol is sourced from PubChem (CID 166106894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).