N-[[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]formamide

C30H30N4O3 — CID 5039723

IUPACN-[[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]formamide
SMILESCCC(C)C(C(=O)NNC=O)N1C(=O)c2ccccc2C1c1c(-c2ccc(C)cc2)[nH]c2ccccc12
InChIInChI=1S/C30H30N4O3/c1-4-19(3)27(29(36)33-31-17-35)34-28(21-9-5-6-10-22(21)30(34)37)25-23-11-7-8-12-24(23)32-26(25)20-15-13-18(2)14-16-20/h5-17,19,27-28,32H,4H2,1-3H3,(H,31,35)(H,33,36)
InChIKeyKNBBKBMWIBFJEF-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.88
Rot. Bonds8

About N-[[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]formamide

N-[[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]formamide (PubChem CID 5039723) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is N-[[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]formamide.

Molecular Properties

Compound NameN-[[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]formamide
PubChem CID5039723
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC NameN-[[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]formamide
SMILESCCC(C)C(C(=O)NNC=O)N1C(=O)c2ccccc2C1c1c(-c2ccc(C)cc2)[nH]c2ccccc12
InChIInChI=1S/C30H30N4O3/c1-4-19(3)27(29(36)33-31-17-35)34-28(21-9-5-6-10-22(21)30(34)37)25-23-11-7-8-12-24(23)32-26(25)20-15-13-18(2)14-16-20/h5-17,19,27-28,32H,4H2,1-3H3,(H,31,35)(H,33,36)
InChIKeyKNBBKBMWIBFJEF-UHFFFAOYSA-N
XLogP4.88
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide
CID 5211899
N'-[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide
CID 3981253
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-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]urea
CID 3877424
3-methyl-N-octan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanamide
CID 4021675
methyl (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoate
CID 41338938
(2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid
CID 7356870
(2R)-N-benzyl-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 40932140
N'-[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide
CID 5027090
ethyl 4-[[4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate
CID 4289506
N'-acetyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanehydrazide
CID 3626111
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 5184459

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]formamide?
The IUPAC name of N-[[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]formamide (CID 5039723) is N-[[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]formamide.
What is the SMILES notation for N-[[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]formamide?
The canonical SMILES for N-[[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]formamide is CCC(C)C(C(=O)NNC=O)N1C(=O)c2ccccc2C1c1c(-c2ccc(C)cc2)[nH]c2ccccc12.
What is the InChIKey of N-[[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]formamide?
The InChIKey is KNBBKBMWIBFJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-4-19(3)27(29(36)33-31-17-35)34-28(21-9-5-6-10-22(21)30(34)37)25-23-11-7-8-12-24(23)32-26(25)20-15-13-18(2)14-16-20/h5-17,19,27-28,32H,4H2,1-3H3,(H,31,35)(H,33,36).
What are the key properties of N-[[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]formamide?
N-[[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]formamide has a molecular weight of 494.60 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]formamide is sourced from PubChem (CID 5039723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).