[1,1-dihydroxyethyl-[1,1-dihydroxy-2-(1H-indol-3-yl)ethyl]amino]methanetriol

C13H18N2O7 — CID 156836178

IUPAC[1,1-dihydroxyethyl-[1,1-dihydroxy-2-(1H-indol-3-yl)ethyl]amino]methanetriol
SMILESCC(O)(O)N(C(O)(O)O)C(O)(O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C13H18N2O7/c1-11(16,17)15(13(20,21)22)12(18,19)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,14,16-22H,6H2,1H3
InChIKeyIENNWFCKTGVOPP-UHFFFAOYSA-N
MW314.29 g/mol
LogP-2.10
Rot. Bonds5

About [1,1-dihydroxyethyl-[1,1-dihydroxy-2-(1H-indol-3-yl)ethyl]amino]methanetriol

[1,1-dihydroxyethyl-[1,1-dihydroxy-2-(1H-indol-3-yl)ethyl]amino]methanetriol (PubChem CID 156836178) has the molecular formula C13H18N2O7 and a molecular weight of 314.29 g/mol. Its IUPAC name is [1,1-dihydroxyethyl-[1,1-dihydroxy-2-(1H-indol-3-yl)ethyl]amino]methanetriol.

Molecular Properties

Compound Name[1,1-dihydroxyethyl-[1,1-dihydroxy-2-(1H-indol-3-yl)ethyl]amino]methanetriol
PubChem CID156836178
Molecular FormulaC13H18N2O7
Molecular Weight314.29 g/mol
Exact Mass314.11
IUPAC Name[1,1-dihydroxyethyl-[1,1-dihydroxy-2-(1H-indol-3-yl)ethyl]amino]methanetriol
SMILESCC(O)(O)N(C(O)(O)O)C(O)(O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C13H18N2O7/c1-11(16,17)15(13(20,21)22)12(18,19)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,14,16-22H,6H2,1H3
InChIKeyIENNWFCKTGVOPP-UHFFFAOYSA-N
XLogP-2.10
TPSA160.64 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.29
LogP ≤ 5-2.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1,1-dihydroxyethyl-[1,1-dihydroxy-2-(1H-indol-3-yl)ethyl]amino]methanetriol with MolForge

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Related Compounds

1-(dimethylamino)-2-(1H-indol-3-yl)ethane-1,1-diol
CID 172578399
CID 156836272
CID 156836272
benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 174391418
1-(1H-indol-3-yl)propan-2-ylidene-dimethylazanium
CID 164561468
3-(2,2-dimethylhexyl)-1H-indole
CID 70819800
N-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]acetamide
CID 113086281
CID 156836279
CID 156836279
[2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium
CID 91357862
(2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid
CID 11601732
diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate
CID 12724509
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid
CID 59215234

Frequently Asked Questions

What is the IUPAC name of [1,1-dihydroxyethyl-[1,1-dihydroxy-2-(1H-indol-3-yl)ethyl]amino]methanetriol?
The IUPAC name of [1,1-dihydroxyethyl-[1,1-dihydroxy-2-(1H-indol-3-yl)ethyl]amino]methanetriol (CID 156836178) is [1,1-dihydroxyethyl-[1,1-dihydroxy-2-(1H-indol-3-yl)ethyl]amino]methanetriol.
What is the SMILES notation for [1,1-dihydroxyethyl-[1,1-dihydroxy-2-(1H-indol-3-yl)ethyl]amino]methanetriol?
The canonical SMILES for [1,1-dihydroxyethyl-[1,1-dihydroxy-2-(1H-indol-3-yl)ethyl]amino]methanetriol is CC(O)(O)N(C(O)(O)O)C(O)(O)Cc1c[nH]c2ccccc12.
What is the InChIKey of [1,1-dihydroxyethyl-[1,1-dihydroxy-2-(1H-indol-3-yl)ethyl]amino]methanetriol?
The InChIKey is IENNWFCKTGVOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O7/c1-11(16,17)15(13(20,21)22)12(18,19)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,14,16-22H,6H2,1H3.
What are the key properties of [1,1-dihydroxyethyl-[1,1-dihydroxy-2-(1H-indol-3-yl)ethyl]amino]methanetriol?
[1,1-dihydroxyethyl-[1,1-dihydroxy-2-(1H-indol-3-yl)ethyl]amino]methanetriol has a molecular weight of 314.29 g/mol, XLogP of -2.10, 5 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dihydroxyethyl-[1,1-dihydroxy-2-(1H-indol-3-yl)ethyl]amino]methanetriol is sourced from PubChem (CID 156836178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).