N-[5-bromo-1-[2-(diethylamino)-2-oxoethyl]-2-hydroxyindol-3-yl]imino-4-tert-butylbenzamide

C25H29BrN4O3 — CID 4068907

IUPACN-[5-bromo-1-[2-(diethylamino)-2-oxoethyl]-2-hydroxyindol-3-yl]imino-4-tert-butylbenzamide
SMILESCCN(CC)C(=O)Cn1c(O)c(/N=N/C(=O)c2ccc(C(C)(C)C)cc2)c2cc(Br)ccc21
InChIInChI=1S/C25H29BrN4O3/c1-6-29(7-2)21(31)15-30-20-13-12-18(26)14-19(20)22(24(30)33)27-28-23(32)16-8-10-17(11-9-16)25(3,4)5/h8-14,33H,6-7,15H2,1-5H3/b28-27+
InChIKeyHFHJZPJNGITVRZ-BYYHNAKLSA-N
MW513.44 g/mol
LogP6.20
Rot. Bonds6

About N-[5-bromo-1-[2-(diethylamino)-2-oxoethyl]-2-hydroxyindol-3-yl]imino-4-tert-butylbenzamide

N-[5-bromo-1-[2-(diethylamino)-2-oxoethyl]-2-hydroxyindol-3-yl]imino-4-tert-butylbenzamide (PubChem CID 4068907) has the molecular formula C25H29BrN4O3 and a molecular weight of 513.44 g/mol. Its IUPAC name is N-[5-bromo-1-[2-(diethylamino)-2-oxoethyl]-2-hydroxyindol-3-yl]imino-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[5-bromo-1-[2-(diethylamino)-2-oxoethyl]-2-hydroxyindol-3-yl]imino-4-tert-butylbenzamide
PubChem CID4068907
Molecular FormulaC25H29BrN4O3
Molecular Weight513.44 g/mol
Exact Mass512.14
IUPAC NameN-[5-bromo-1-[2-(diethylamino)-2-oxoethyl]-2-hydroxyindol-3-yl]imino-4-tert-butylbenzamide
SMILESCCN(CC)C(=O)Cn1c(O)c(/N=N/C(=O)c2ccc(C(C)(C)C)cc2)c2cc(Br)ccc21
InChIInChI=1S/C25H29BrN4O3/c1-6-29(7-2)21(31)15-30-20-13-12-18(26)14-19(20)22(24(30)33)27-28-23(32)16-8-10-17(11-9-16)25(3,4)5/h8-14,33H,6-7,15H2,1-5H3/b28-27+
InChIKeyHFHJZPJNGITVRZ-BYYHNAKLSA-N
XLogP6.20
TPSA87.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.44
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-1-[2-(diethylamino)-2-oxoethyl]-2-hydroxyindol-3-yl]imino-4-tert-butylbenzamide?
The IUPAC name of N-[5-bromo-1-[2-(diethylamino)-2-oxoethyl]-2-hydroxyindol-3-yl]imino-4-tert-butylbenzamide (CID 4068907) is N-[5-bromo-1-[2-(diethylamino)-2-oxoethyl]-2-hydroxyindol-3-yl]imino-4-tert-butylbenzamide.
What is the SMILES notation for N-[5-bromo-1-[2-(diethylamino)-2-oxoethyl]-2-hydroxyindol-3-yl]imino-4-tert-butylbenzamide?
The canonical SMILES for N-[5-bromo-1-[2-(diethylamino)-2-oxoethyl]-2-hydroxyindol-3-yl]imino-4-tert-butylbenzamide is CCN(CC)C(=O)Cn1c(O)c(/N=N/C(=O)c2ccc(C(C)(C)C)cc2)c2cc(Br)ccc21.
What is the InChIKey of N-[5-bromo-1-[2-(diethylamino)-2-oxoethyl]-2-hydroxyindol-3-yl]imino-4-tert-butylbenzamide?
The InChIKey is HFHJZPJNGITVRZ-BYYHNAKLSA-N. The full InChI is InChI=1S/C25H29BrN4O3/c1-6-29(7-2)21(31)15-30-20-13-12-18(26)14-19(20)22(24(30)33)27-28-23(32)16-8-10-17(11-9-16)25(3,4)5/h8-14,33H,6-7,15H2,1-5H3/b28-27+.
What are the key properties of N-[5-bromo-1-[2-(diethylamino)-2-oxoethyl]-2-hydroxyindol-3-yl]imino-4-tert-butylbenzamide?
N-[5-bromo-1-[2-(diethylamino)-2-oxoethyl]-2-hydroxyindol-3-yl]imino-4-tert-butylbenzamide has a molecular weight of 513.44 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-1-[2-(diethylamino)-2-oxoethyl]-2-hydroxyindol-3-yl]imino-4-tert-butylbenzamide is sourced from PubChem (CID 4068907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).