5-[3-(dimethylamino)propylideneamino]-3-(hydroxymethyl)-1,2-dimethylindole-4,7-diol

C16H23N3O3 — CID 91899468

IUPAC5-[3-(dimethylamino)propylideneamino]-3-(hydroxymethyl)-1,2-dimethylindole-4,7-diol
SMILESCc1c(CO)c2c(O)c(/N=C/CCN(C)C)cc(O)c2n1C
InChIInChI=1S/C16H23N3O3/c1-10-11(9-20)14-15(19(10)4)13(21)8-12(16(14)22)17-6-5-7-18(2)3/h6,8,20-22H,5,7,9H2,1-4H3/b17-6+
InChIKeyCVVFODVOQQFELT-UBKPWBPPSA-N
MW305.38 g/mol
LogP2.04
Rot. Bonds5

About 5-[3-(dimethylamino)propylideneamino]-3-(hydroxymethyl)-1,2-dimethylindole-4,7-diol

5-[3-(dimethylamino)propylideneamino]-3-(hydroxymethyl)-1,2-dimethylindole-4,7-diol (PubChem CID 91899468) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propylideneamino]-3-(hydroxymethyl)-1,2-dimethylindole-4,7-diol.

Molecular Properties

Compound Name5-[3-(dimethylamino)propylideneamino]-3-(hydroxymethyl)-1,2-dimethylindole-4,7-diol
PubChem CID91899468
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name5-[3-(dimethylamino)propylideneamino]-3-(hydroxymethyl)-1,2-dimethylindole-4,7-diol
SMILESCc1c(CO)c2c(O)c(/N=C/CCN(C)C)cc(O)c2n1C
InChIInChI=1S/C16H23N3O3/c1-10-11(9-20)14-15(19(10)4)13(21)8-12(16(14)22)17-6-5-7-18(2)3/h6,8,20-22H,5,7,9H2,1-4H3/b17-6+
InChIKeyCVVFODVOQQFELT-UBKPWBPPSA-N
XLogP2.04
TPSA81.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)propylideneamino]-3-(hydroxymethyl)-1,2-dimethylindole-4,7-diol?
The IUPAC name of 5-[3-(dimethylamino)propylideneamino]-3-(hydroxymethyl)-1,2-dimethylindole-4,7-diol (CID 91899468) is 5-[3-(dimethylamino)propylideneamino]-3-(hydroxymethyl)-1,2-dimethylindole-4,7-diol.
What is the SMILES notation for 5-[3-(dimethylamino)propylideneamino]-3-(hydroxymethyl)-1,2-dimethylindole-4,7-diol?
The canonical SMILES for 5-[3-(dimethylamino)propylideneamino]-3-(hydroxymethyl)-1,2-dimethylindole-4,7-diol is Cc1c(CO)c2c(O)c(/N=C/CCN(C)C)cc(O)c2n1C.
What is the InChIKey of 5-[3-(dimethylamino)propylideneamino]-3-(hydroxymethyl)-1,2-dimethylindole-4,7-diol?
The InChIKey is CVVFODVOQQFELT-UBKPWBPPSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-10-11(9-20)14-15(19(10)4)13(21)8-12(16(14)22)17-6-5-7-18(2)3/h6,8,20-22H,5,7,9H2,1-4H3/b17-6+.
What are the key properties of 5-[3-(dimethylamino)propylideneamino]-3-(hydroxymethyl)-1,2-dimethylindole-4,7-diol?
5-[3-(dimethylamino)propylideneamino]-3-(hydroxymethyl)-1,2-dimethylindole-4,7-diol has a molecular weight of 305.38 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propylideneamino]-3-(hydroxymethyl)-1,2-dimethylindole-4,7-diol is sourced from PubChem (CID 91899468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).