5-[4-[2-(6-chloroindol-1-yl)ethyl]piperidin-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

C24H26ClN3O3 — CID 54112651

IUPAC5-[4-[2-(6-chloroindol-1-yl)ethyl]piperidin-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
SMILESNC(=O)C1COc2c(cccc2N2CCC(CCn3ccc4ccc(Cl)cc43)CC2)O1
InChIInChI=1S/C24H26ClN3O3/c25-18-5-4-17-9-13-28(20(17)14-18)12-8-16-6-10-27(11-7-16)19-2-1-3-21-23(19)30-15-22(31-21)24(26)29/h1-5,9,13-14,16,22H,6-8,10-12,15H2,(H2,26,29)
InChIKeyNIEDECYNPMRJHZ-UHFFFAOYSA-N
MW439.94 g/mol
LogP4.23
Rot. Bonds5

About 5-[4-[2-(6-chloroindol-1-yl)ethyl]piperidin-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

5-[4-[2-(6-chloroindol-1-yl)ethyl]piperidin-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide (PubChem CID 54112651) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is 5-[4-[2-(6-chloroindol-1-yl)ethyl]piperidin-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[2-(6-chloroindol-1-yl)ethyl]piperidin-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
PubChem CID54112651
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name5-[4-[2-(6-chloroindol-1-yl)ethyl]piperidin-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
SMILESNC(=O)C1COc2c(cccc2N2CCC(CCn3ccc4ccc(Cl)cc43)CC2)O1
InChIInChI=1S/C24H26ClN3O3/c25-18-5-4-17-9-13-28(20(17)14-18)12-8-16-6-10-27(11-7-16)19-2-1-3-21-23(19)30-15-22(31-21)24(26)29/h1-5,9,13-14,16,22H,6-8,10-12,15H2,(H2,26,29)
InChIKeyNIEDECYNPMRJHZ-UHFFFAOYSA-N
XLogP4.23
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[4-[2-(6-chloroindol-1-yl)ethyl]piperidin-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide with MolForge

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Related Compounds

1-[2-[1-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperidin-4-yl]ethyl]-6-chloroindole
CID 54082109
5-[4-[2-(6-chloro-1H-indol-3-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 18184313
(3R)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2670278
5-(6-chloroindol-1-yl)pentanamide
CID 114281787
(3R)-1-[2-(6-chloroindol-1-yl)acetyl]pyrrolidine-3-carboxamide
CID 94467337
2-[2-(6-chloroindol-1-yl)ethyl]cyclopentan-1-one
CID 79568685
6-chloro-1-[2-(1-methylpiperidin-2-yl)ethyl]indole
CID 107914201
5-(6-chloroindol-1-yl)pentan-2-one
CID 62023769
4-(2-indol-1-ylethyl)piperidine-1-carboxylic acid
CID 67084567
N-(2-amino-4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43106547
[5-[4-(3-aminopropyl)piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methanol
CID 18798237
2-(6-chloroindol-1-yl)-1-cyclopentylethanone
CID 104751262

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(6-chloroindol-1-yl)ethyl]piperidin-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide?
The IUPAC name of 5-[4-[2-(6-chloroindol-1-yl)ethyl]piperidin-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide (CID 54112651) is 5-[4-[2-(6-chloroindol-1-yl)ethyl]piperidin-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide.
What is the SMILES notation for 5-[4-[2-(6-chloroindol-1-yl)ethyl]piperidin-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide?
The canonical SMILES for 5-[4-[2-(6-chloroindol-1-yl)ethyl]piperidin-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide is NC(=O)C1COc2c(cccc2N2CCC(CCn3ccc4ccc(Cl)cc43)CC2)O1.
What is the InChIKey of 5-[4-[2-(6-chloroindol-1-yl)ethyl]piperidin-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide?
The InChIKey is NIEDECYNPMRJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c25-18-5-4-17-9-13-28(20(17)14-18)12-8-16-6-10-27(11-7-16)19-2-1-3-21-23(19)30-15-22(31-21)24(26)29/h1-5,9,13-14,16,22H,6-8,10-12,15H2,(H2,26,29).
What are the key properties of 5-[4-[2-(6-chloroindol-1-yl)ethyl]piperidin-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide?
5-[4-[2-(6-chloroindol-1-yl)ethyl]piperidin-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide has a molecular weight of 439.94 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(6-chloroindol-1-yl)ethyl]piperidin-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide is sourced from PubChem (CID 54112651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).