[[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]urea

C24H27N5O3 — CID 3877424

IUPAC[[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]urea
SMILESCCC(C)C(C(=O)NNC(N)=O)N1C(=O)c2ccccc2C1c1c(C)[nH]c2ccccc12
InChIInChI=1S/C24H27N5O3/c1-4-13(2)20(22(30)27-28-24(25)32)29-21(15-9-5-6-10-16(15)23(29)31)19-14(3)26-18-12-8-7-11-17(18)19/h5-13,20-21,26H,4H2,1-3H3,(H,27,30)(H3,25,28,32)
InChIKeyYLIMYFADVWHTGV-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.14
Rot. Bonds5

About [[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]urea

[[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]urea (PubChem CID 3877424) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is [[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]urea.

Molecular Properties

Compound Name[[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]urea
PubChem CID3877424
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name[[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]urea
SMILESCCC(C)C(C(=O)NNC(N)=O)N1C(=O)c2ccccc2C1c1c(C)[nH]c2ccccc12
InChIInChI=1S/C24H27N5O3/c1-4-13(2)20(22(30)27-28-24(25)32)29-21(15-9-5-6-10-16(15)23(29)31)19-14(3)26-18-12-8-7-11-17(18)19/h5-13,20-21,26H,4H2,1-3H3,(H,27,30)(H3,25,28,32)
InChIKeyYLIMYFADVWHTGV-UHFFFAOYSA-N
XLogP3.14
TPSA120.32 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide
CID 5027090
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'-[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide
CID 3981253
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
N-(2-ethylhexyl)-3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide
CID 5197256
2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-pyridin-3-ylpropanamide
CID 3902018
N-cyclododecyl-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanamide
CID 4002697

Frequently Asked Questions

What is the IUPAC name of [[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]urea?
The IUPAC name of [[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]urea (CID 3877424) is [[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]urea.
What is the SMILES notation for [[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]urea?
The canonical SMILES for [[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]urea is CCC(C)C(C(=O)NNC(N)=O)N1C(=O)c2ccccc2C1c1c(C)[nH]c2ccccc12.
What is the InChIKey of [[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]urea?
The InChIKey is YLIMYFADVWHTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-4-13(2)20(22(30)27-28-24(25)32)29-21(15-9-5-6-10-16(15)23(29)31)19-14(3)26-18-12-8-7-11-17(18)19/h5-13,20-21,26H,4H2,1-3H3,(H,27,30)(H3,25,28,32).
What are the key properties of [[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]urea?
[[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]urea has a molecular weight of 433.51 g/mol, XLogP of 3.14, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]urea is sourced from PubChem (CID 3877424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).