(2Z)-3-[4-(3-aminopropoxy)-3-bromophenyl]-2-hydroxyimino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride

C22H26BrClN4O3 — CID 45263379

IUPAC(2Z)-3-[4-(3-aminopropoxy)-3-bromophenyl]-2-hydroxyimino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride
SMILESCl.NCCCOc1ccc(C/C(=N/O)C(=O)NCCc2c[nH]c3ccccc23)cc1Br
InChIInChI=1S/C22H25BrN4O3.ClH/c23-18-12-15(6-7-21(18)30-11-3-9-24)13-20(27-29)22(28)25-10-8-16-14-26-19-5-2-1-4-17(16)19;/h1-2,4-7,12,14,26,29H,3,8-11,13,24H2,(H,25,28);1H/b27-20-;
InChIKeyBFJNITIQXYHKER-HNKVEKQCSA-N
MW509.83 g/mol
LogP3.81
Rot. Bonds10

About (2Z)-3-[4-(3-aminopropoxy)-3-bromophenyl]-2-hydroxyimino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride

(2Z)-3-[4-(3-aminopropoxy)-3-bromophenyl]-2-hydroxyimino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride (PubChem CID 45263379) has the molecular formula C22H26BrClN4O3 and a molecular weight of 509.83 g/mol. Its IUPAC name is (2Z)-3-[4-(3-aminopropoxy)-3-bromophenyl]-2-hydroxyimino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2Z)-3-[4-(3-aminopropoxy)-3-bromophenyl]-2-hydroxyimino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride
PubChem CID45263379
Molecular FormulaC22H26BrClN4O3
Molecular Weight509.83 g/mol
Exact Mass508.09
IUPAC Name(2Z)-3-[4-(3-aminopropoxy)-3-bromophenyl]-2-hydroxyimino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride
SMILESCl.NCCCOc1ccc(C/C(=N/O)C(=O)NCCc2c[nH]c3ccccc23)cc1Br
InChIInChI=1S/C22H25BrN4O3.ClH/c23-18-12-15(6-7-21(18)30-11-3-9-24)13-20(27-29)22(28)25-10-8-16-14-26-19-5-2-1-4-17(16)19;/h1-2,4-7,12,14,26,29H,3,8-11,13,24H2,(H,25,28);1H/b27-20-;
InChIKeyBFJNITIQXYHKER-HNKVEKQCSA-N
XLogP3.81
TPSA112.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.83
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[4-(3-aminopropoxy)-3-bromophenyl]-2-hydroxyimino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride?
The IUPAC name of (2Z)-3-[4-(3-aminopropoxy)-3-bromophenyl]-2-hydroxyimino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride (CID 45263379) is (2Z)-3-[4-(3-aminopropoxy)-3-bromophenyl]-2-hydroxyimino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride.
What is the SMILES notation for (2Z)-3-[4-(3-aminopropoxy)-3-bromophenyl]-2-hydroxyimino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride?
The canonical SMILES for (2Z)-3-[4-(3-aminopropoxy)-3-bromophenyl]-2-hydroxyimino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride is Cl.NCCCOc1ccc(C/C(=N/O)C(=O)NCCc2c[nH]c3ccccc23)cc1Br.
What is the InChIKey of (2Z)-3-[4-(3-aminopropoxy)-3-bromophenyl]-2-hydroxyimino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride?
The InChIKey is BFJNITIQXYHKER-HNKVEKQCSA-N. The full InChI is InChI=1S/C22H25BrN4O3.ClH/c23-18-12-15(6-7-21(18)30-11-3-9-24)13-20(27-29)22(28)25-10-8-16-14-26-19-5-2-1-4-17(16)19;/h1-2,4-7,12,14,26,29H,3,8-11,13,24H2,(H,25,28);1H/b27-20-;.
What are the key properties of (2Z)-3-[4-(3-aminopropoxy)-3-bromophenyl]-2-hydroxyimino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride?
(2Z)-3-[4-(3-aminopropoxy)-3-bromophenyl]-2-hydroxyimino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride has a molecular weight of 509.83 g/mol, XLogP of 3.81, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-[4-(3-aminopropoxy)-3-bromophenyl]-2-hydroxyimino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride is sourced from PubChem (CID 45263379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).