2-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide

C30H30FN3O4 — CID 11577173

IUPAC2-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)c3cc(-c4ccc5c(c4)COC4(CCNCC4)O5)ccc3F)c2c1
InChIInChI=1S/C30H30FN3O4/c1-36-23-4-6-27-24(16-23)21(17-34-27)8-11-33-29(35)25-15-20(2-5-26(25)31)19-3-7-28-22(14-19)18-37-30(38-28)9-12-32-13-10-30/h2-7,14-17,32,34H,8-13,18H2,1H3,(H,33,35)
InChIKeyBIZSIZQQADJYFR-UHFFFAOYSA-N
MW515.59 g/mol
LogP4.94
Rot. Bonds6

About 2-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide

2-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide (PubChem CID 11577173) has the molecular formula C30H30FN3O4 and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide
PubChem CID11577173
Molecular FormulaC30H30FN3O4
Molecular Weight515.59 g/mol
Exact Mass515.22
IUPAC Name2-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)c3cc(-c4ccc5c(c4)COC4(CCNCC4)O5)ccc3F)c2c1
InChIInChI=1S/C30H30FN3O4/c1-36-23-4-6-27-24(16-23)21(17-34-27)8-11-33-29(35)25-15-20(2-5-26(25)31)19-3-7-28-22(14-19)18-37-30(38-28)9-12-32-13-10-30/h2-7,14-17,32,34H,8-13,18H2,1H3,(H,33,35)
InChIKeyBIZSIZQQADJYFR-UHFFFAOYSA-N
XLogP4.94
TPSA84.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide?
The IUPAC name of 2-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide (CID 11577173) is 2-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide.
What is the SMILES notation for 2-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide?
The canonical SMILES for 2-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide is COc1ccc2[nH]cc(CCNC(=O)c3cc(-c4ccc5c(c4)COC4(CCNCC4)O5)ccc3F)c2c1.
What is the InChIKey of 2-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide?
The InChIKey is BIZSIZQQADJYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O4/c1-36-23-4-6-27-24(16-23)21(17-34-27)8-11-33-29(35)25-15-20(2-5-26(25)31)19-3-7-28-22(14-19)18-37-30(38-28)9-12-32-13-10-30/h2-7,14-17,32,34H,8-13,18H2,1H3,(H,33,35).
What are the key properties of 2-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide?
2-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide has a molecular weight of 515.59 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide is sourced from PubChem (CID 11577173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).