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

C37H45N3O2 — CID 5197256

IUPACN-(2-ethylhexyl)-3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide
SMILESCCCCC(CC)CNC(=O)C(C(C)CC)N1C(=O)c2ccccc2C1c1c(-c2ccc(C)cc2)[nH]c2ccccc12
InChIInChI=1S/C37H45N3O2/c1-6-9-14-26(8-3)23-38-36(41)34(25(5)7-2)40-35(28-15-10-11-16-29(28)37(40)42)32-30-17-12-13-18-31(30)39-33(32)27-21-19-24(4)20-22-27/h10-13,15-22,25-26,34-35,39H,6-9,14,23H2,1-5H3,(H,38,41)
InChIKeyRUWPQSDVVBCQEX-UHFFFAOYSA-N
MW563.79 g/mol
LogP8.44
Rot. Bonds12

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

N-(2-ethylhexyl)-3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide (PubChem CID 5197256) has the molecular formula C37H45N3O2 and a molecular weight of 563.79 g/mol. Its IUPAC name is N-(2-ethylhexyl)-3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide.

Molecular Properties

Compound NameN-(2-ethylhexyl)-3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide
PubChem CID5197256
Molecular FormulaC37H45N3O2
Molecular Weight563.79 g/mol
Exact Mass563.35
IUPAC NameN-(2-ethylhexyl)-3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide
SMILESCCCCC(CC)CNC(=O)C(C(C)CC)N1C(=O)c2ccccc2C1c1c(-c2ccc(C)cc2)[nH]c2ccccc12
InChIInChI=1S/C37H45N3O2/c1-6-9-14-26(8-3)23-38-36(41)34(25(5)7-2)40-35(28-15-10-11-16-29(28)37(40)42)32-30-17-12-13-18-31(30)39-33(32)27-21-19-24(4)20-22-27/h10-13,15-22,25-26,34-35,39H,6-9,14,23H2,1-5H3,(H,38,41)
InChIKeyRUWPQSDVVBCQEX-UHFFFAOYSA-N
XLogP8.44
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.79
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylhexyl)-3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide?
The IUPAC name of N-(2-ethylhexyl)-3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide (CID 5197256) is N-(2-ethylhexyl)-3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide.
What is the SMILES notation for N-(2-ethylhexyl)-3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide?
The canonical SMILES for N-(2-ethylhexyl)-3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide is CCCCC(CC)CNC(=O)C(C(C)CC)N1C(=O)c2ccccc2C1c1c(-c2ccc(C)cc2)[nH]c2ccccc12.
What is the InChIKey of N-(2-ethylhexyl)-3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide?
The InChIKey is RUWPQSDVVBCQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O2/c1-6-9-14-26(8-3)23-38-36(41)34(25(5)7-2)40-35(28-15-10-11-16-29(28)37(40)42)32-30-17-12-13-18-31(30)39-33(32)27-21-19-24(4)20-22-27/h10-13,15-22,25-26,34-35,39H,6-9,14,23H2,1-5H3,(H,38,41).
What are the key properties of N-(2-ethylhexyl)-3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide?
N-(2-ethylhexyl)-3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide has a molecular weight of 563.79 g/mol, XLogP of 8.44, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide is sourced from PubChem (CID 5197256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).