N'-[4-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]pyridine-4-carbohydrazide

C36H35N5O3 — CID 3987774

IUPACN'-[4-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]pyridine-4-carbohydrazide
SMILESCc1ccc(-c2c(C3c4ccccc4C(=O)N3C(CC(C)C)C(=O)NNC(=O)c3ccncc3)c3ccccc3n2C)cc1
InChIInChI=1S/C36H35N5O3/c1-22(2)21-30(35(43)39-38-34(42)25-17-19-37-20-18-25)41-33(26-9-5-6-10-27(26)36(41)44)31-28-11-7-8-12-29(28)40(4)32(31)24-15-13-23(3)14-16-24/h5-20,22,30,33H,21H2,1-4H3,(H,38,42)(H,39,43)
InChIKeyANFPIIDAKYWJRM-UHFFFAOYSA-N
MW585.71 g/mol
LogP5.97
Rot. Bonds7

About N'-[4-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]pyridine-4-carbohydrazide

N'-[4-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]pyridine-4-carbohydrazide (PubChem CID 3987774) has the molecular formula C36H35N5O3 and a molecular weight of 585.71 g/mol. Its IUPAC name is N'-[4-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]pyridine-4-carbohydrazide.

Molecular Properties

Compound NameN'-[4-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]pyridine-4-carbohydrazide
PubChem CID3987774
Molecular FormulaC36H35N5O3
Molecular Weight585.71 g/mol
Exact Mass585.27
IUPAC NameN'-[4-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]pyridine-4-carbohydrazide
SMILESCc1ccc(-c2c(C3c4ccccc4C(=O)N3C(CC(C)C)C(=O)NNC(=O)c3ccncc3)c3ccccc3n2C)cc1
InChIInChI=1S/C36H35N5O3/c1-22(2)21-30(35(43)39-38-34(42)25-17-19-37-20-18-25)41-33(26-9-5-6-10-27(26)36(41)44)31-28-11-7-8-12-29(28)40(4)32(31)24-15-13-23(3)14-16-24/h5-20,22,30,33H,21H2,1-4H3,(H,38,42)(H,39,43)
InChIKeyANFPIIDAKYWJRM-UHFFFAOYSA-N
XLogP5.97
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 55.97
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

4-methoxy-N'-[4-methyl-2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]benzohydrazide
CID 3604437
2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 3980946
N-cyclohexyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 4637578
N-[(3-methoxyphenyl)methyl]-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 5171904
N'-[2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]benzohydrazide
CID 3917586
N-(3-methylbutyl)-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide
CID 3602254
(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
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
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-methylpentanamide
CID 4302750
N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-3-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide
CID 3641482
N,N,3-trimethyl-2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide
CID 3988320

Frequently Asked Questions

What is the IUPAC name of N'-[4-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]pyridine-4-carbohydrazide?
The IUPAC name of 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) is N'-[4-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]pyridine-4-carbohydrazide.
What is the SMILES notation for N'-[4-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]pyridine-4-carbohydrazide?
The canonical SMILES for N'-[4-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]pyridine-4-carbohydrazide is Cc1ccc(-c2c(C3c4ccccc4C(=O)N3C(CC(C)C)C(=O)NNC(=O)c3ccncc3)c3ccccc3n2C)cc1.
What is the InChIKey of N'-[4-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]pyridine-4-carbohydrazide?
The InChIKey is ANFPIIDAKYWJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O3/c1-22(2)21-30(35(43)39-38-34(42)25-17-19-37-20-18-25)41-33(26-9-5-6-10-27(26)36(41)44)31-28-11-7-8-12-29(28)40(4)32(31)24-15-13-23(3)14-16-24/h5-20,22,30,33H,21H2,1-4H3,(H,38,42)(H,39,43).
What are the key properties of N'-[4-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]pyridine-4-carbohydrazide?
N'-[4-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]pyridine-4-carbohydrazide has a molecular weight of 585.71 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]pyridine-4-carbohydrazide is sourced from PubChem (CID 3987774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).