N-heptan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanamide

C32H35N3O2 — CID 3900384

IUPACN-heptan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanamide
SMILESCCCCCC(C)NC(=O)C(C)N1C(=O)c2ccccc2C1c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C32H35N3O2/c1-4-5-7-14-21(2)33-31(36)22(3)35-30(24-17-10-11-18-25(24)32(35)37)28-26-19-12-13-20-27(26)34-29(28)23-15-8-6-9-16-23/h6,8-13,15-22,30,34H,4-5,7,14H2,1-3H3,(H,33,36)
InChIKeyNFMXFBZYSBFNJJ-UHFFFAOYSA-N
MW493.65 g/mol
LogP6.85
Rot. Bonds9

About N-heptan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanamide

N-heptan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanamide (PubChem CID 3900384) has the molecular formula C32H35N3O2 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-heptan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanamide.

Molecular Properties

Compound NameN-heptan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanamide
PubChem CID3900384
Molecular FormulaC32H35N3O2
Molecular Weight493.65 g/mol
Exact Mass493.27
IUPAC NameN-heptan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanamide
SMILESCCCCCC(C)NC(=O)C(C)N1C(=O)c2ccccc2C1c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C32H35N3O2/c1-4-5-7-14-21(2)33-31(36)22(3)35-30(24-17-10-11-18-25(24)32(35)37)28-26-19-12-13-20-27(26)34-29(28)23-15-8-6-9-16-23/h6,8-13,15-22,30,34H,4-5,7,14H2,1-3H3,(H,33,36)
InChIKeyNFMXFBZYSBFNJJ-UHFFFAOYSA-N
XLogP6.85
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanamide?
The IUPAC name of N-heptan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanamide (CID 3900384) is N-heptan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanamide.
What is the SMILES notation for N-heptan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanamide?
The canonical SMILES for N-heptan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanamide is CCCCCC(C)NC(=O)C(C)N1C(=O)c2ccccc2C1c1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of N-heptan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanamide?
The InChIKey is NFMXFBZYSBFNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O2/c1-4-5-7-14-21(2)33-31(36)22(3)35-30(24-17-10-11-18-25(24)32(35)37)28-26-19-12-13-20-27(26)34-29(28)23-15-8-6-9-16-23/h6,8-13,15-22,30,34H,4-5,7,14H2,1-3H3,(H,33,36).
What are the key properties of N-heptan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanamide?
N-heptan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanamide has a molecular weight of 493.65 g/mol, XLogP of 6.85, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanamide is sourced from PubChem (CID 3900384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).