5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-diol

C22H27N3O3 — CID 91899467

IUPAC5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-diol
SMILESCc1c(COc2ccccc2)c2c(O)c(/N=C/CCN(C)C)cc(O)c2n1C
InChIInChI=1S/C22H27N3O3/c1-15-17(14-28-16-9-6-5-7-10-16)20-21(25(15)4)19(26)13-18(22(20)27)23-11-8-12-24(2)3/h5-7,9-11,13,26-27H,8,12,14H2,1-4H3/b23-11+
InChIKeyDZBBOQWVOYAKBE-FOKLQQMPSA-N
MW381.48 g/mol
LogP4.13
Rot. Bonds7

About 5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-diol

5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-diol (PubChem CID 91899467) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-diol.

Molecular Properties

Compound Name5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-diol
PubChem CID91899467
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-diol
SMILESCc1c(COc2ccccc2)c2c(O)c(/N=C/CCN(C)C)cc(O)c2n1C
InChIInChI=1S/C22H27N3O3/c1-15-17(14-28-16-9-6-5-7-10-16)20-21(25(15)4)19(26)13-18(22(20)27)23-11-8-12-24(2)3/h5-7,9-11,13,26-27H,8,12,14H2,1-4H3/b23-11+
InChIKeyDZBBOQWVOYAKBE-FOKLQQMPSA-N
XLogP4.13
TPSA70.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.13
H-Bond Donors ≤ 52
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]-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-diol?
The IUPAC name of 5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-diol (CID 91899467) is 5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-diol.
What is the SMILES notation for 5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-diol?
The canonical SMILES for 5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-diol is Cc1c(COc2ccccc2)c2c(O)c(/N=C/CCN(C)C)cc(O)c2n1C.
What is the InChIKey of 5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-diol?
The InChIKey is DZBBOQWVOYAKBE-FOKLQQMPSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-15-17(14-28-16-9-6-5-7-10-16)20-21(25(15)4)19(26)13-18(22(20)27)23-11-8-12-24(2)3/h5-7,9-11,13,26-27H,8,12,14H2,1-4H3/b23-11+.
What are the key properties of 5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-diol?
5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-diol has a molecular weight of 381.48 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propylideneamino]-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-diol is sourced from PubChem (CID 91899467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).