N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)benzamide

C29H26FN3O3 — CID 46225263

IUPACN-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)benzamide
SMILESO=C1NCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C(=O)c1ccccc1)CO3
InChIInChI=1S/C29H26FN3O3/c30-21-9-10-25-23(13-21)19(15-31-25)7-4-12-33(29(35)18-5-2-1-3-6-18)22-14-24-26(36-17-22)11-8-20-16-32-28(34)27(20)24/h1-3,5-6,8-11,13,15,22,31H,4,7,12,14,16-17H2,(H,32,34)
InChIKeyDSNDRFNBUJSXEM-UHFFFAOYSA-N
MW483.54 g/mol
LogP4.63
Rot. Bonds6

About N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)benzamide

N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)benzamide (PubChem CID 46225263) has the molecular formula C29H26FN3O3 and a molecular weight of 483.54 g/mol. Its IUPAC name is N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)benzamide.

Molecular Properties

Compound NameN-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)benzamide
PubChem CID46225263
Molecular FormulaC29H26FN3O3
Molecular Weight483.54 g/mol
Exact Mass483.20
IUPAC NameN-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)benzamide
SMILESO=C1NCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C(=O)c1ccccc1)CO3
InChIInChI=1S/C29H26FN3O3/c30-21-9-10-25-23(13-21)19(15-31-25)7-4-12-33(29(35)18-5-2-1-3-6-18)22-14-24-26(36-17-22)11-8-20-16-32-28(34)27(20)24/h1-3,5-6,8-11,13,15,22,31H,4,7,12,14,16-17H2,(H,32,34)
InChIKeyDSNDRFNBUJSXEM-UHFFFAOYSA-N
XLogP4.63
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)benzamide?
The IUPAC name of N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)benzamide (CID 46225263) is N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)benzamide.
What is the SMILES notation for N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)benzamide?
The canonical SMILES for N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)benzamide is O=C1NCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C(=O)c1ccccc1)CO3.
What is the InChIKey of N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)benzamide?
The InChIKey is DSNDRFNBUJSXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O3/c30-21-9-10-25-23(13-21)19(15-31-25)7-4-12-33(29(35)18-5-2-1-3-6-18)22-14-24-26(36-17-22)11-8-20-16-32-28(34)27(20)24/h1-3,5-6,8-11,13,15,22,31H,4,7,12,14,16-17H2,(H,32,34).
What are the key properties of N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)benzamide?
N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)benzamide has a molecular weight of 483.54 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)benzamide is sourced from PubChem (CID 46225263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).