3-bromo-4-ethoxy-N'-[2-(1H-indol-3-yl)acetyl]-5-methoxybenzohydrazide

C20H20BrN3O4 — CID 39972648

IUPAC3-bromo-4-ethoxy-N'-[2-(1H-indol-3-yl)acetyl]-5-methoxybenzohydrazide
SMILESCCOc1c(Br)cc(C(=O)NNC(=O)Cc2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C20H20BrN3O4/c1-3-28-19-15(21)8-12(9-17(19)27-2)20(26)24-23-18(25)10-13-11-22-16-7-5-4-6-14(13)16/h4-9,11,22H,3,10H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyCNAXJQJLDNGAOD-UHFFFAOYSA-N
MW446.30 g/mol
LogP3.34
Rot. Bonds6

About 3-bromo-4-ethoxy-N'-[2-(1H-indol-3-yl)acetyl]-5-methoxybenzohydrazide

3-bromo-4-ethoxy-N'-[2-(1H-indol-3-yl)acetyl]-5-methoxybenzohydrazide (PubChem CID 39972648) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N'-[2-(1H-indol-3-yl)acetyl]-5-methoxybenzohydrazide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N'-[2-(1H-indol-3-yl)acetyl]-5-methoxybenzohydrazide
PubChem CID39972648
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC Name3-bromo-4-ethoxy-N'-[2-(1H-indol-3-yl)acetyl]-5-methoxybenzohydrazide
SMILESCCOc1c(Br)cc(C(=O)NNC(=O)Cc2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C20H20BrN3O4/c1-3-28-19-15(21)8-12(9-17(19)27-2)20(26)24-23-18(25)10-13-11-22-16-7-5-4-6-14(13)16/h4-9,11,22H,3,10H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyCNAXJQJLDNGAOD-UHFFFAOYSA-N
XLogP3.34
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-bromo-4-ethoxy-5-methoxybenzamide
CID 5008946
N'-[2-(1H-indol-3-yl)acetyl]-2,4-dimethoxybenzohydrazide
CID 51166893
N'-(3,4,5-trimethoxybenzoyl)-1H-indole-3-carbohydrazide
CID 30455105
N'-[2-(1H-indol-3-yl)acetyl]naphthalene-2-carbohydrazide
CID 31828968
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35794749
3-bromo-N'-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]-4-ethoxy-5-methoxybenzohydrazide
CID 9376197
3-bromo-4-ethoxy-5-methoxy-N'-[3-(tetrazol-1-yl)benzoyl]benzohydrazide
CID 4850329
2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride
CID 17158740
3,4,5-triethoxy-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 27645186
3-bromo-4-ethoxy-5-methoxy-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 26181168
4-oxo-N'-(3,4,5-triethoxybenzoyl)-1H-quinoline-3-carbohydrazide
CID 55602361
(2S)-2-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987712

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N'-[2-(1H-indol-3-yl)acetyl]-5-methoxybenzohydrazide?
The IUPAC name of 3-bromo-4-ethoxy-N'-[2-(1H-indol-3-yl)acetyl]-5-methoxybenzohydrazide (CID 39972648) is 3-bromo-4-ethoxy-N'-[2-(1H-indol-3-yl)acetyl]-5-methoxybenzohydrazide.
What is the SMILES notation for 3-bromo-4-ethoxy-N'-[2-(1H-indol-3-yl)acetyl]-5-methoxybenzohydrazide?
The canonical SMILES for 3-bromo-4-ethoxy-N'-[2-(1H-indol-3-yl)acetyl]-5-methoxybenzohydrazide is CCOc1c(Br)cc(C(=O)NNC(=O)Cc2c[nH]c3ccccc23)cc1OC.
What is the InChIKey of 3-bromo-4-ethoxy-N'-[2-(1H-indol-3-yl)acetyl]-5-methoxybenzohydrazide?
The InChIKey is CNAXJQJLDNGAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4/c1-3-28-19-15(21)8-12(9-17(19)27-2)20(26)24-23-18(25)10-13-11-22-16-7-5-4-6-14(13)16/h4-9,11,22H,3,10H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 3-bromo-4-ethoxy-N'-[2-(1H-indol-3-yl)acetyl]-5-methoxybenzohydrazide?
3-bromo-4-ethoxy-N'-[2-(1H-indol-3-yl)acetyl]-5-methoxybenzohydrazide has a molecular weight of 446.30 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-N'-[2-(1H-indol-3-yl)acetyl]-5-methoxybenzohydrazide is sourced from PubChem (CID 39972648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).