N-[1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C28H25F2N3O5 — CID 24960570

IUPACN-[1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCNC(=O)c1cc(F)cc(-c2cc3c(c(C(=O)NC(CO)Cc4c[nH]c5cc(F)ccc45)c2)OCCO3)c1
InChIInChI=1S/C28H25F2N3O5/c1-31-27(35)17-6-15(7-20(30)8-17)16-10-23(26-25(11-16)37-4-5-38-26)28(36)33-21(14-34)9-18-13-32-24-12-19(29)2-3-22(18)24/h2-3,6-8,10-13,21,32,34H,4-5,9,14H2,1H3,(H,31,35)(H,33,36)
InChIKeyQAHKGJDYPRCFTA-UHFFFAOYSA-N
MW521.52 g/mol
LogP3.58
Rot. Bonds7

About N-[1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 24960570) has the molecular formula C28H25F2N3O5 and a molecular weight of 521.52 g/mol. Its IUPAC name is N-[1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID24960570
Molecular FormulaC28H25F2N3O5
Molecular Weight521.52 g/mol
Exact Mass521.18
IUPAC NameN-[1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCNC(=O)c1cc(F)cc(-c2cc3c(c(C(=O)NC(CO)Cc4c[nH]c5cc(F)ccc45)c2)OCCO3)c1
InChIInChI=1S/C28H25F2N3O5/c1-31-27(35)17-6-15(7-20(30)8-17)16-10-23(26-25(11-16)37-4-5-38-26)28(36)33-21(14-34)9-18-13-32-24-12-19(29)2-3-22(18)24/h2-3,6-8,10-13,21,32,34H,4-5,9,14H2,1H3,(H,31,35)(H,33,36)
InChIKeyQAHKGJDYPRCFTA-UHFFFAOYSA-N
XLogP3.58
TPSA112.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 24960570) is N-[1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is CNC(=O)c1cc(F)cc(-c2cc3c(c(C(=O)NC(CO)Cc4c[nH]c5cc(F)ccc45)c2)OCCO3)c1.
What is the InChIKey of N-[1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is QAHKGJDYPRCFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O5/c1-31-27(35)17-6-15(7-20(30)8-17)16-10-23(26-25(11-16)37-4-5-38-26)28(36)33-21(14-34)9-18-13-32-24-12-19(29)2-3-22(18)24/h2-3,6-8,10-13,21,32,34H,4-5,9,14H2,1H3,(H,31,35)(H,33,36).
What are the key properties of N-[1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 521.52 g/mol, XLogP of 3.58, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 24960570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).