N'-[2-(1H-indol-3-yl)-2-oxoacetyl]-4-[3-[[4-(2-methoxyethyl)phenoxy]methyl]phenyl]benzohydrazide

C33H29N3O5 — CID 53328511

IUPACN'-[2-(1H-indol-3-yl)-2-oxoacetyl]-4-[3-[[4-(2-methoxyethyl)phenoxy]methyl]phenyl]benzohydrazide
SMILESCOCCc1ccc(OCc2cccc(-c3ccc(C(=O)NNC(=O)C(=O)c4c[nH]c5ccccc45)cc3)c2)cc1
InChIInChI=1S/C33H29N3O5/c1-40-18-17-22-9-15-27(16-10-22)41-21-23-5-4-6-26(19-23)24-11-13-25(14-12-24)32(38)35-36-33(39)31(37)29-20-34-30-8-3-2-7-28(29)30/h2-16,19-20,34H,17-18,21H2,1H3,(H,35,38)(H,36,39)
InChIKeyWXVJFRUQXJHDPY-UHFFFAOYSA-N
MW547.61 g/mol
LogP5.25
Rot. Bonds10

About N'-[2-(1H-indol-3-yl)-2-oxoacetyl]-4-[3-[[4-(2-methoxyethyl)phenoxy]methyl]phenyl]benzohydrazide

N'-[2-(1H-indol-3-yl)-2-oxoacetyl]-4-[3-[[4-(2-methoxyethyl)phenoxy]methyl]phenyl]benzohydrazide (PubChem CID 53328511) has the molecular formula C33H29N3O5 and a molecular weight of 547.61 g/mol. Its IUPAC name is N'-[2-(1H-indol-3-yl)-2-oxoacetyl]-4-[3-[[4-(2-methoxyethyl)phenoxy]methyl]phenyl]benzohydrazide.

Molecular Properties

Compound NameN'-[2-(1H-indol-3-yl)-2-oxoacetyl]-4-[3-[[4-(2-methoxyethyl)phenoxy]methyl]phenyl]benzohydrazide
PubChem CID53328511
Molecular FormulaC33H29N3O5
Molecular Weight547.61 g/mol
Exact Mass547.21
IUPAC NameN'-[2-(1H-indol-3-yl)-2-oxoacetyl]-4-[3-[[4-(2-methoxyethyl)phenoxy]methyl]phenyl]benzohydrazide
SMILESCOCCc1ccc(OCc2cccc(-c3ccc(C(=O)NNC(=O)C(=O)c4c[nH]c5ccccc45)cc3)c2)cc1
InChIInChI=1S/C33H29N3O5/c1-40-18-17-22-9-15-27(16-10-22)41-21-23-5-4-6-26(19-23)24-11-13-25(14-12-24)32(38)35-36-33(39)31(37)29-20-34-30-8-3-2-7-28(29)30/h2-16,19-20,34H,17-18,21H2,1H3,(H,35,38)(H,36,39)
InChIKeyWXVJFRUQXJHDPY-UHFFFAOYSA-N
XLogP5.25
TPSA109.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 N'-[2-(1H-indol-3-yl)-2-oxoacetyl]-4-[3-[[4-(2-methoxyethyl)phenoxy]methyl]phenyl]benzohydrazide?
The IUPAC name of N'-[2-(1H-indol-3-yl)-2-oxoacetyl]-4-[3-[[4-(2-methoxyethyl)phenoxy]methyl]phenyl]benzohydrazide (CID 53328511) is N'-[2-(1H-indol-3-yl)-2-oxoacetyl]-4-[3-[[4-(2-methoxyethyl)phenoxy]methyl]phenyl]benzohydrazide.
What is the SMILES notation for N'-[2-(1H-indol-3-yl)-2-oxoacetyl]-4-[3-[[4-(2-methoxyethyl)phenoxy]methyl]phenyl]benzohydrazide?
The canonical SMILES for N'-[2-(1H-indol-3-yl)-2-oxoacetyl]-4-[3-[[4-(2-methoxyethyl)phenoxy]methyl]phenyl]benzohydrazide is COCCc1ccc(OCc2cccc(-c3ccc(C(=O)NNC(=O)C(=O)c4c[nH]c5ccccc45)cc3)c2)cc1.
What is the InChIKey of N'-[2-(1H-indol-3-yl)-2-oxoacetyl]-4-[3-[[4-(2-methoxyethyl)phenoxy]methyl]phenyl]benzohydrazide?
The InChIKey is WXVJFRUQXJHDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O5/c1-40-18-17-22-9-15-27(16-10-22)41-21-23-5-4-6-26(19-23)24-11-13-25(14-12-24)32(38)35-36-33(39)31(37)29-20-34-30-8-3-2-7-28(29)30/h2-16,19-20,34H,17-18,21H2,1H3,(H,35,38)(H,36,39).
What are the key properties of N'-[2-(1H-indol-3-yl)-2-oxoacetyl]-4-[3-[[4-(2-methoxyethyl)phenoxy]methyl]phenyl]benzohydrazide?
N'-[2-(1H-indol-3-yl)-2-oxoacetyl]-4-[3-[[4-(2-methoxyethyl)phenoxy]methyl]phenyl]benzohydrazide has a molecular weight of 547.61 g/mol, XLogP of 5.25, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1H-indol-3-yl)-2-oxoacetyl]-4-[3-[[4-(2-methoxyethyl)phenoxy]methyl]phenyl]benzohydrazide is sourced from PubChem (CID 53328511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).