(3E)-1-(3-aminopropyl)-5-bromo-3-(1-methyl-2-oxoindol-3-ylidene)indol-2-one;hydrochloride

C20H19BrClN3O2 — CID 171713992

IUPAC(3E)-1-(3-aminopropyl)-5-bromo-3-(1-methyl-2-oxoindol-3-ylidene)indol-2-one;hydrochloride
SMILESCN1C(=O)/C(=C2/C(=O)N(CCCN)c3ccc(Br)cc32)c2ccccc21.Cl
InChIInChI=1S/C20H18BrN3O2.ClH/c1-23-15-6-3-2-5-13(15)17(19(23)25)18-14-11-12(21)7-8-16(14)24(20(18)26)10-4-9-22;/h2-3,5-8,11H,4,9-10,22H2,1H3;1H/b18-17+;
InChIKeyWTVSPZZCFUBMMC-ZAGWXBKKSA-N
MW448.75 g/mol
LogP3.45
Rot. Bonds3

About (3E)-1-(3-aminopropyl)-5-bromo-3-(1-methyl-2-oxoindol-3-ylidene)indol-2-one;hydrochloride

(3E)-1-(3-aminopropyl)-5-bromo-3-(1-methyl-2-oxoindol-3-ylidene)indol-2-one;hydrochloride (PubChem CID 171713992) has the molecular formula C20H19BrClN3O2 and a molecular weight of 448.75 g/mol. Its IUPAC name is (3E)-1-(3-aminopropyl)-5-bromo-3-(1-methyl-2-oxoindol-3-ylidene)indol-2-one;hydrochloride.

Molecular Properties

Compound Name(3E)-1-(3-aminopropyl)-5-bromo-3-(1-methyl-2-oxoindol-3-ylidene)indol-2-one;hydrochloride
PubChem CID171713992
Molecular FormulaC20H19BrClN3O2
Molecular Weight448.75 g/mol
Exact Mass447.03
IUPAC Name(3E)-1-(3-aminopropyl)-5-bromo-3-(1-methyl-2-oxoindol-3-ylidene)indol-2-one;hydrochloride
SMILESCN1C(=O)/C(=C2/C(=O)N(CCCN)c3ccc(Br)cc32)c2ccccc21.Cl
InChIInChI=1S/C20H18BrN3O2.ClH/c1-23-15-6-3-2-5-13(15)17(19(23)25)18-14-11-12(21)7-8-16(14)24(20(18)26)10-4-9-22;/h2-3,5-8,11H,4,9-10,22H2,1H3;1H/b18-17+;
InChIKeyWTVSPZZCFUBMMC-ZAGWXBKKSA-N
XLogP3.45
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.75
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-(3-aminopropyl)-5-bromo-3-(1-methyl-2-oxoindol-3-ylidene)indol-2-one;hydrochloride?
The IUPAC name of (3E)-1-(3-aminopropyl)-5-bromo-3-(1-methyl-2-oxoindol-3-ylidene)indol-2-one;hydrochloride (CID 171713992) is (3E)-1-(3-aminopropyl)-5-bromo-3-(1-methyl-2-oxoindol-3-ylidene)indol-2-one;hydrochloride.
What is the SMILES notation for (3E)-1-(3-aminopropyl)-5-bromo-3-(1-methyl-2-oxoindol-3-ylidene)indol-2-one;hydrochloride?
The canonical SMILES for (3E)-1-(3-aminopropyl)-5-bromo-3-(1-methyl-2-oxoindol-3-ylidene)indol-2-one;hydrochloride is CN1C(=O)/C(=C2/C(=O)N(CCCN)c3ccc(Br)cc32)c2ccccc21.Cl.
What is the InChIKey of (3E)-1-(3-aminopropyl)-5-bromo-3-(1-methyl-2-oxoindol-3-ylidene)indol-2-one;hydrochloride?
The InChIKey is WTVSPZZCFUBMMC-ZAGWXBKKSA-N. The full InChI is InChI=1S/C20H18BrN3O2.ClH/c1-23-15-6-3-2-5-13(15)17(19(23)25)18-14-11-12(21)7-8-16(14)24(20(18)26)10-4-9-22;/h2-3,5-8,11H,4,9-10,22H2,1H3;1H/b18-17+;.
What are the key properties of (3E)-1-(3-aminopropyl)-5-bromo-3-(1-methyl-2-oxoindol-3-ylidene)indol-2-one;hydrochloride?
(3E)-1-(3-aminopropyl)-5-bromo-3-(1-methyl-2-oxoindol-3-ylidene)indol-2-one;hydrochloride has a molecular weight of 448.75 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(3-aminopropyl)-5-bromo-3-(1-methyl-2-oxoindol-3-ylidene)indol-2-one;hydrochloride is sourced from PubChem (CID 171713992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).