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

C29H28FN3O3 — CID 11656022

IUPACN-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide
SMILESO=C(NCCc1c[nH]c2ccc(F)cc12)c1cccc(-c2ccc3c(c2)COC2(CCNCC2)O3)c1
InChIInChI=1S/C29H28FN3O3/c30-24-5-6-26-25(16-24)22(17-33-26)8-11-32-28(34)21-3-1-2-19(14-21)20-4-7-27-23(15-20)18-35-29(36-27)9-12-31-13-10-29/h1-7,14-17,31,33H,8-13,18H2,(H,32,34)
InChIKeyUCJMDZKQSVEBGB-UHFFFAOYSA-N
MW485.56 g/mol
LogP4.94
Rot. Bonds5

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

N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide (PubChem CID 11656022) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide.

Molecular Properties

Compound NameN-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide
PubChem CID11656022
Molecular FormulaC29H28FN3O3
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC NameN-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide
SMILESO=C(NCCc1c[nH]c2ccc(F)cc12)c1cccc(-c2ccc3c(c2)COC2(CCNCC2)O3)c1
InChIInChI=1S/C29H28FN3O3/c30-24-5-6-26-25(16-24)22(17-33-26)8-11-32-28(34)21-3-1-2-19(14-21)20-4-7-27-23(15-20)18-35-29(36-27)9-12-31-13-10-29/h1-7,14-17,31,33H,8-13,18H2,(H,32,34)
InChIKeyUCJMDZKQSVEBGB-UHFFFAOYSA-N
XLogP4.94
TPSA75.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide?
The IUPAC name of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide (CID 11656022) is N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide.
What is the SMILES notation for N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide?
The canonical SMILES for N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide is O=C(NCCc1c[nH]c2ccc(F)cc12)c1cccc(-c2ccc3c(c2)COC2(CCNCC2)O3)c1.
What is the InChIKey of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide?
The InChIKey is UCJMDZKQSVEBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3/c30-24-5-6-26-25(16-24)22(17-33-26)8-11-32-28(34)21-3-1-2-19(14-21)20-4-7-27-23(15-20)18-35-29(36-27)9-12-31-13-10-29/h1-7,14-17,31,33H,8-13,18H2,(H,32,34).
What are the key properties of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide?
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide has a molecular weight of 485.56 g/mol, XLogP of 4.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylbenzamide is sourced from PubChem (CID 11656022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).