2-[2-(propan-2-ylamino)ethyl]-1H-indole-4,5-diol

C13H18N2O2 — CID 90364976

IUPAC2-[2-(propan-2-ylamino)ethyl]-1H-indole-4,5-diol
SMILESCC(C)NCCc1cc2c(O)c(O)ccc2[nH]1
InChIInChI=1S/C13H18N2O2/c1-8(2)14-6-5-9-7-10-11(15-9)3-4-12(16)13(10)17/h3-4,7-8,14-17H,5-6H2,1-2H3
InChIKeyOIYGOJVPBHGURI-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.12
Rot. Bonds4

About 2-[2-(propan-2-ylamino)ethyl]-1H-indole-4,5-diol

2-[2-(propan-2-ylamino)ethyl]-1H-indole-4,5-diol (PubChem CID 90364976) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-[2-(propan-2-ylamino)ethyl]-1H-indole-4,5-diol.

Molecular Properties

Compound Name2-[2-(propan-2-ylamino)ethyl]-1H-indole-4,5-diol
PubChem CID90364976
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-[2-(propan-2-ylamino)ethyl]-1H-indole-4,5-diol
SMILESCC(C)NCCc1cc2c(O)c(O)ccc2[nH]1
InChIInChI=1S/C13H18N2O2/c1-8(2)14-6-5-9-7-10-11(15-9)3-4-12(16)13(10)17/h3-4,7-8,14-17H,5-6H2,1-2H3
InChIKeyOIYGOJVPBHGURI-UHFFFAOYSA-N
XLogP2.12
TPSA68.28 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(propan-2-ylamino)ethyl]-1H-indole-4,5-diol?
The IUPAC name of 2-[2-(propan-2-ylamino)ethyl]-1H-indole-4,5-diol (CID 90364976) is 2-[2-(propan-2-ylamino)ethyl]-1H-indole-4,5-diol.
What is the SMILES notation for 2-[2-(propan-2-ylamino)ethyl]-1H-indole-4,5-diol?
The canonical SMILES for 2-[2-(propan-2-ylamino)ethyl]-1H-indole-4,5-diol is CC(C)NCCc1cc2c(O)c(O)ccc2[nH]1.
What is the InChIKey of 2-[2-(propan-2-ylamino)ethyl]-1H-indole-4,5-diol?
The InChIKey is OIYGOJVPBHGURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-8(2)14-6-5-9-7-10-11(15-9)3-4-12(16)13(10)17/h3-4,7-8,14-17H,5-6H2,1-2H3.
What are the key properties of 2-[2-(propan-2-ylamino)ethyl]-1H-indole-4,5-diol?
2-[2-(propan-2-ylamino)ethyl]-1H-indole-4,5-diol has a molecular weight of 234.30 g/mol, XLogP of 2.12, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(propan-2-ylamino)ethyl]-1H-indole-4,5-diol is sourced from PubChem (CID 90364976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).