4-methoxy-N'-[4-methyl-2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]benzohydrazide

C37H36N4O4 — CID 3604437

IUPAC4-methoxy-N'-[4-methyl-2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]benzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2c2c(-c3ccccc3)n(C)c3ccccc23)cc1
InChIInChI=1S/C37H36N4O4/c1-23(2)22-31(36(43)39-38-35(42)25-18-20-26(45-4)21-19-25)41-34(27-14-8-9-15-28(27)37(41)44)32-29-16-10-11-17-30(29)40(3)33(32)24-12-6-5-7-13-24/h5-21,23,31,34H,22H2,1-4H3,(H,38,42)(H,39,43)
InChIKeyABMOEGJVRYJIPV-UHFFFAOYSA-N
MW600.72 g/mol
LogP6.28
Rot. Bonds8

About 4-methoxy-N'-[4-methyl-2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]benzohydrazide

4-methoxy-N'-[4-methyl-2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]benzohydrazide (PubChem CID 3604437) has the molecular formula C37H36N4O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is 4-methoxy-N'-[4-methyl-2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]benzohydrazide.

Molecular Properties

Compound Name4-methoxy-N'-[4-methyl-2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]benzohydrazide
PubChem CID3604437
Molecular FormulaC37H36N4O4
Molecular Weight600.72 g/mol
Exact Mass600.27
IUPAC Name4-methoxy-N'-[4-methyl-2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]benzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2c2c(-c3ccccc3)n(C)c3ccccc23)cc1
InChIInChI=1S/C37H36N4O4/c1-23(2)22-31(36(43)39-38-35(42)25-18-20-26(45-4)21-19-25)41-34(27-14-8-9-15-28(27)37(41)44)32-29-16-10-11-17-30(29)40(3)33(32)24-12-6-5-7-13-24/h5-21,23,31,34H,22H2,1-4H3,(H,38,42)(H,39,43)
InChIKeyABMOEGJVRYJIPV-UHFFFAOYSA-N
XLogP6.28
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]pyridine-4-carbohydrazide
CID 3987774
N'-[2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]benzohydrazide
CID 3917586
N-(4-methoxyphenyl)-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide
CID 45133704
N-[(3-methoxyphenyl)methyl]-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 5171904
5-chloro-1-methyl-N'-[4-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanoyl]indole-2-carbohydrazide
CID 3476754
(3S)-3-(1-methyl-2-phenylindol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one
CID 41031712
(3S)-3-(1-methyl-2-phenylindol-3-yl)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one
CID 41031713
N,N,3-trimethyl-2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide
CID 3988320
3-(1-methyl-2-phenylindol-3-yl)-2-octan-2-yl-3H-isoindol-1-one
CID 3647284
4-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide
CID 4031498
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide
CID 5109693
2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)propanamide
CID 3912930

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N'-[4-methyl-2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]benzohydrazide?
The IUPAC name of 4-methoxy-N'-[4-methyl-2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]benzohydrazide (CID 3604437) is 4-methoxy-N'-[4-methyl-2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]benzohydrazide.
What is the SMILES notation for 4-methoxy-N'-[4-methyl-2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]benzohydrazide?
The canonical SMILES for 4-methoxy-N'-[4-methyl-2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]benzohydrazide is COc1ccc(C(=O)NNC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2c2c(-c3ccccc3)n(C)c3ccccc23)cc1.
What is the InChIKey of 4-methoxy-N'-[4-methyl-2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]benzohydrazide?
The InChIKey is ABMOEGJVRYJIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O4/c1-23(2)22-31(36(43)39-38-35(42)25-18-20-26(45-4)21-19-25)41-34(27-14-8-9-15-28(27)37(41)44)32-29-16-10-11-17-30(29)40(3)33(32)24-12-6-5-7-13-24/h5-21,23,31,34H,22H2,1-4H3,(H,38,42)(H,39,43).
What are the key properties of 4-methoxy-N'-[4-methyl-2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]benzohydrazide?
4-methoxy-N'-[4-methyl-2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]benzohydrazide has a molecular weight of 600.72 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N'-[4-methyl-2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]benzohydrazide is sourced from PubChem (CID 3604437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).