4-nitro-N'-[4-(2-quinolin-2-yl-1H-indol-3-yl)butanoyl]benzohydrazide

C28H23N5O4 — CID 18846924

IUPAC4-nitro-N'-[4-(2-quinolin-2-yl-1H-indol-3-yl)butanoyl]benzohydrazide
SMILESO=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccccc12)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H23N5O4/c34-26(31-32-28(35)19-12-15-20(16-13-19)33(36)37)11-5-8-22-21-7-2-4-10-24(21)30-27(22)25-17-14-18-6-1-3-9-23(18)29-25/h1-4,6-7,9-10,12-17,30H,5,8,11H2,(H,31,34)(H,32,35)
InChIKeyRZUGUQXDAQVBFL-UHFFFAOYSA-N
MW493.52 g/mol
LogP5.08
Rot. Bonds7

About 4-nitro-N'-[4-(2-quinolin-2-yl-1H-indol-3-yl)butanoyl]benzohydrazide

4-nitro-N'-[4-(2-quinolin-2-yl-1H-indol-3-yl)butanoyl]benzohydrazide (PubChem CID 18846924) has the molecular formula C28H23N5O4 and a molecular weight of 493.52 g/mol. Its IUPAC name is 4-nitro-N'-[4-(2-quinolin-2-yl-1H-indol-3-yl)butanoyl]benzohydrazide.

Molecular Properties

Compound Name4-nitro-N'-[4-(2-quinolin-2-yl-1H-indol-3-yl)butanoyl]benzohydrazide
PubChem CID18846924
Molecular FormulaC28H23N5O4
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC Name4-nitro-N'-[4-(2-quinolin-2-yl-1H-indol-3-yl)butanoyl]benzohydrazide
SMILESO=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccccc12)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H23N5O4/c34-26(31-32-28(35)19-12-15-20(16-13-19)33(36)37)11-5-8-22-21-7-2-4-10-24(21)30-27(22)25-17-14-18-6-1-3-9-23(18)29-25/h1-4,6-7,9-10,12-17,30H,5,8,11H2,(H,31,34)(H,32,35)
InChIKeyRZUGUQXDAQVBFL-UHFFFAOYSA-N
XLogP5.08
TPSA130.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-nitrophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
CID 18846904
N'-[4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanoyl]benzohydrazide
CID 18847086
4-methoxy-N'-[4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanoyl]benzohydrazide
CID 18847099
N-(4-methoxy-2-nitrophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
CID 18846915
N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide
CID 18847388
N-(2,6-dichlorophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
CID 18846946
N,N-dimethyl-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
CID 18846865
N,N-bis(cyanomethyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
CID 18846875
4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)-N'-(2-phenylacetyl)butanehydrazide
CID 18847440
4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)-N-(2-nitrophenyl)butanamide
CID 18847240
4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)-N'-(2-phenoxyacetyl)butanehydrazide
CID 18847103
N-(4-butylphenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
CID 18846827

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N'-[4-(2-quinolin-2-yl-1H-indol-3-yl)butanoyl]benzohydrazide?
The IUPAC name of 4-nitro-N'-[4-(2-quinolin-2-yl-1H-indol-3-yl)butanoyl]benzohydrazide (CID 18846924) is 4-nitro-N'-[4-(2-quinolin-2-yl-1H-indol-3-yl)butanoyl]benzohydrazide.
What is the SMILES notation for 4-nitro-N'-[4-(2-quinolin-2-yl-1H-indol-3-yl)butanoyl]benzohydrazide?
The canonical SMILES for 4-nitro-N'-[4-(2-quinolin-2-yl-1H-indol-3-yl)butanoyl]benzohydrazide is O=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccccc12)NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N'-[4-(2-quinolin-2-yl-1H-indol-3-yl)butanoyl]benzohydrazide?
The InChIKey is RZUGUQXDAQVBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O4/c34-26(31-32-28(35)19-12-15-20(16-13-19)33(36)37)11-5-8-22-21-7-2-4-10-24(21)30-27(22)25-17-14-18-6-1-3-9-23(18)29-25/h1-4,6-7,9-10,12-17,30H,5,8,11H2,(H,31,34)(H,32,35).
What are the key properties of 4-nitro-N'-[4-(2-quinolin-2-yl-1H-indol-3-yl)butanoyl]benzohydrazide?
4-nitro-N'-[4-(2-quinolin-2-yl-1H-indol-3-yl)butanoyl]benzohydrazide has a molecular weight of 493.52 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N'-[4-(2-quinolin-2-yl-1H-indol-3-yl)butanoyl]benzohydrazide is sourced from PubChem (CID 18846924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).