4-methyl-N-(3-methylbutyl)-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide

C28H35N3O2 — CID 4590908

IUPAC4-methyl-N-(3-methylbutyl)-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide
SMILESCc1[nH]c2ccccc2c1C1c2ccccc2C(=O)N1C(CC(C)C)C(=O)NCCC(C)C
InChIInChI=1S/C28H35N3O2/c1-17(2)14-15-29-27(32)24(16-18(3)4)31-26(20-10-6-7-11-21(20)28(31)33)25-19(5)30-23-13-9-8-12-22(23)25/h6-13,17-18,24,26,30H,14-16H2,1-5H3,(H,29,32)
InChIKeyDMTZAMRCOUIUNZ-UHFFFAOYSA-N
MW445.61 g/mol
LogP5.60
Rot. Bonds8

About 4-methyl-N-(3-methylbutyl)-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide

4-methyl-N-(3-methylbutyl)-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide (PubChem CID 4590908) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 4-methyl-N-(3-methylbutyl)-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide.

Molecular Properties

Compound Name4-methyl-N-(3-methylbutyl)-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide
PubChem CID4590908
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name4-methyl-N-(3-methylbutyl)-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide
SMILESCc1[nH]c2ccccc2c1C1c2ccccc2C(=O)N1C(CC(C)C)C(=O)NCCC(C)C
InChIInChI=1S/C28H35N3O2/c1-17(2)14-15-29-27(32)24(16-18(3)4)31-26(20-10-6-7-11-21(20)28(31)33)25-19(5)30-23-13-9-8-12-22(23)25/h6-13,17-18,24,26,30H,14-16H2,1-5H3,(H,29,32)
InChIKeyDMTZAMRCOUIUNZ-UHFFFAOYSA-N
XLogP5.60
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(1R)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-phenylethyl)propanamide
CID 41168044
N-(2-methoxyethyl)-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 4571765
N-[3-(diethylamino)propyl]-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 3899803
4-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide
CID 4031498
4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)pentanamide
CID 5182161
[[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]urea
CID 3877424
2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-pyridin-3-ylpropanamide
CID 3902018
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-(2-amino-2-oxoethyl)-2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-4-methylpentanamide
CID 4034929
2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 4272688
(3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031637
(2R)-N-benzyl-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 40932140

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-methylbutyl)-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide?
The IUPAC name of 4-methyl-N-(3-methylbutyl)-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide (CID 4590908) is 4-methyl-N-(3-methylbutyl)-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide.
What is the SMILES notation for 4-methyl-N-(3-methylbutyl)-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide?
The canonical SMILES for 4-methyl-N-(3-methylbutyl)-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide is Cc1[nH]c2ccccc2c1C1c2ccccc2C(=O)N1C(CC(C)C)C(=O)NCCC(C)C.
What is the InChIKey of 4-methyl-N-(3-methylbutyl)-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide?
The InChIKey is DMTZAMRCOUIUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-17(2)14-15-29-27(32)24(16-18(3)4)31-26(20-10-6-7-11-21(20)28(31)33)25-19(5)30-23-13-9-8-12-22(23)25/h6-13,17-18,24,26,30H,14-16H2,1-5H3,(H,29,32).
What are the key properties of 4-methyl-N-(3-methylbutyl)-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide?
4-methyl-N-(3-methylbutyl)-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide has a molecular weight of 445.61 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-methylbutyl)-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide is sourced from PubChem (CID 4590908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).