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

C30H29N5O5 — CID 5027090

IUPACN'-[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide
SMILESCCC(C)C(C(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1c1c(C)[nH]c2ccccc12
InChIInChI=1S/C30H29N5O5/c1-4-17(2)26(29(37)33-32-28(36)19-13-15-20(16-14-19)35(39)40)34-27(21-9-5-6-10-22(21)30(34)38)25-18(3)31-24-12-8-7-11-23(24)25/h5-17,26-27,31H,4H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyVSBTXAXCXGAWBR-UHFFFAOYSA-N
MW539.59 g/mol
LogP4.81
Rot. Bonds7

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

N'-[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide (PubChem CID 5027090) has the molecular formula C30H29N5O5 and a molecular weight of 539.59 g/mol. Its IUPAC name is N'-[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide
PubChem CID5027090
Molecular FormulaC30H29N5O5
Molecular Weight539.59 g/mol
Exact Mass539.22
IUPAC NameN'-[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide
SMILESCCC(C)C(C(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1c1c(C)[nH]c2ccccc12
InChIInChI=1S/C30H29N5O5/c1-4-17(2)26(29(37)33-32-28(36)19-13-15-20(16-14-19)35(39)40)34-27(21-9-5-6-10-22(21)30(34)38)25-18(3)31-24-12-8-7-11-23(24)25/h5-17,26-27,31H,4H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyVSBTXAXCXGAWBR-UHFFFAOYSA-N
XLogP4.81
TPSA137.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 54.81
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-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide
CID 3981253
[[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]urea
CID 3877424
N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanoyl]-3-methyl-4-nitrobenzohydrazide
CID 3991932
N-[[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]formamide
CID 5039723
3-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide
CID 5211899
N-(2-methoxyethyl)-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 4571765
N-(2-ethylhexyl)-3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide
CID 5197256
3-methyl-N-octan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanamide
CID 4021675
4-methyl-N-(3-methylbutyl)-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide
CID 4590908
(2R)-2-[(1R)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-phenylethyl)propanamide
CID 41168044
N-[3-(diethylamino)propyl]-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 3899803
2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-pyridin-3-ylpropanamide
CID 3902018

Frequently Asked Questions

What is the IUPAC name of N'-[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide?
The IUPAC name of N'-[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide (CID 5027090) is N'-[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide.
What is the SMILES notation for N'-[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide?
The canonical SMILES for N'-[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide is CCC(C)C(C(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1c1c(C)[nH]c2ccccc12.
What is the InChIKey of N'-[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide?
The InChIKey is VSBTXAXCXGAWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O5/c1-4-17(2)26(29(37)33-32-28(36)19-13-15-20(16-14-19)35(39)40)34-27(21-9-5-6-10-22(21)30(34)38)25-18(3)31-24-12-8-7-11-23(24)25/h5-17,26-27,31H,4H2,1-3H3,(H,32,36)(H,33,37).
What are the key properties of N'-[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide?
N'-[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide has a molecular weight of 539.59 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide is sourced from PubChem (CID 5027090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).