4-(2-aminoethyl)benzene-1,2-diol;4,7-dimethyl-1H-indole-5,6-diol

C18H22N2O4 — CID 160840922

IUPAC4-(2-aminoethyl)benzene-1,2-diol;4,7-dimethyl-1H-indole-5,6-diol
SMILESCc1c(O)c(O)c(C)c2[nH]ccc12.NCCc1ccc(O)c(O)c1
InChIInChI=1S/C10H11NO2.C8H11NO2/c1-5-7-3-4-11-8(7)6(2)10(13)9(5)12;9-4-3-6-1-2-7(10)8(11)5-6/h3-4,11-13H,1-2H3;1-2,5,10-11H,3-4,9H2
InChIKeySIACBGMTFZVJNT-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.79
Rot. Bonds2

About 4-(2-aminoethyl)benzene-1,2-diol;4,7-dimethyl-1H-indole-5,6-diol

4-(2-aminoethyl)benzene-1,2-diol;4,7-dimethyl-1H-indole-5,6-diol (PubChem CID 160840922) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-(2-aminoethyl)benzene-1,2-diol;4,7-dimethyl-1H-indole-5,6-diol.

Molecular Properties

Compound Name4-(2-aminoethyl)benzene-1,2-diol;4,7-dimethyl-1H-indole-5,6-diol
PubChem CID160840922
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name4-(2-aminoethyl)benzene-1,2-diol;4,7-dimethyl-1H-indole-5,6-diol
SMILESCc1c(O)c(O)c(C)c2[nH]ccc12.NCCc1ccc(O)c(O)c1
InChIInChI=1S/C10H11NO2.C8H11NO2/c1-5-7-3-4-11-8(7)6(2)10(13)9(5)12;9-4-3-6-1-2-7(10)8(11)5-6/h3-4,11-13H,1-2H3;1-2,5,10-11H,3-4,9H2
InChIKeySIACBGMTFZVJNT-UHFFFAOYSA-N
XLogP2.79
TPSA122.73 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.38
LogP ≤ 52.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)benzene-1,2-diol;4,7-dimethyl-1H-indole-5,6-diol?
The IUPAC name of 4-(2-aminoethyl)benzene-1,2-diol;4,7-dimethyl-1H-indole-5,6-diol (CID 160840922) is 4-(2-aminoethyl)benzene-1,2-diol;4,7-dimethyl-1H-indole-5,6-diol.
What is the SMILES notation for 4-(2-aminoethyl)benzene-1,2-diol;4,7-dimethyl-1H-indole-5,6-diol?
The canonical SMILES for 4-(2-aminoethyl)benzene-1,2-diol;4,7-dimethyl-1H-indole-5,6-diol is Cc1c(O)c(O)c(C)c2[nH]ccc12.NCCc1ccc(O)c(O)c1.
What is the InChIKey of 4-(2-aminoethyl)benzene-1,2-diol;4,7-dimethyl-1H-indole-5,6-diol?
The InChIKey is SIACBGMTFZVJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2.C8H11NO2/c1-5-7-3-4-11-8(7)6(2)10(13)9(5)12;9-4-3-6-1-2-7(10)8(11)5-6/h3-4,11-13H,1-2H3;1-2,5,10-11H,3-4,9H2.
What are the key properties of 4-(2-aminoethyl)benzene-1,2-diol;4,7-dimethyl-1H-indole-5,6-diol?
4-(2-aminoethyl)benzene-1,2-diol;4,7-dimethyl-1H-indole-5,6-diol has a molecular weight of 330.38 g/mol, XLogP of 2.79, 2 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)benzene-1,2-diol;4,7-dimethyl-1H-indole-5,6-diol is sourced from PubChem (CID 160840922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).