4-[4-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]butyl]-3,4-dihydro-2H-1,2-benzoxazine

C25H30ClN3O — CID 10159346

IUPAC4-[4-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]butyl]-3,4-dihydro-2H-1,2-benzoxazine
SMILESClc1ccc2[nH]cc(C3CCN(CCCCC4CNOc5ccccc54)CC3)c2c1
InChIInChI=1S/C25H30ClN3O/c26-20-8-9-24-22(15-20)23(17-27-24)18-10-13-29(14-11-18)12-4-3-5-19-16-28-30-25-7-2-1-6-21(19)25/h1-2,6-9,15,17-19,27-28H,3-5,10-14,16H2
InChIKeyGUQGSMDBDFZILY-UHFFFAOYSA-N
MW423.99 g/mol
LogP5.85
Rot. Bonds6

About 4-[4-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]butyl]-3,4-dihydro-2H-1,2-benzoxazine

4-[4-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]butyl]-3,4-dihydro-2H-1,2-benzoxazine (PubChem CID 10159346) has the molecular formula C25H30ClN3O and a molecular weight of 423.99 g/mol. Its IUPAC name is 4-[4-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]butyl]-3,4-dihydro-2H-1,2-benzoxazine.

Molecular Properties

Compound Name4-[4-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]butyl]-3,4-dihydro-2H-1,2-benzoxazine
PubChem CID10159346
Molecular FormulaC25H30ClN3O
Molecular Weight423.99 g/mol
Exact Mass423.21
IUPAC Name4-[4-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]butyl]-3,4-dihydro-2H-1,2-benzoxazine
SMILESClc1ccc2[nH]cc(C3CCN(CCCCC4CNOc5ccccc54)CC3)c2c1
InChIInChI=1S/C25H30ClN3O/c26-20-8-9-24-22(15-20)23(17-27-24)18-10-13-29(14-11-18)12-4-3-5-19-16-28-30-25-7-2-1-6-21(19)25/h1-2,6-9,15,17-19,27-28H,3-5,10-14,16H2
InChIKeyGUQGSMDBDFZILY-UHFFFAOYSA-N
XLogP5.85
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.99
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]butyl]-3,4-dihydro-2H-1,2-benzoxazine with MolForge

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Related Compounds

N-[3-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide
CID 22909497
6-chloro-3-[1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]piperidin-4-yl]-1H-indole
CID 18323647
3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1H-indole;hydrochloride
CID 18001248
3-(1-butylpiperidin-4-yl)-1H-indole
CID 21135948
4-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one
CID 12992366
1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 113087483
5-chloro-3-[1-[2-[1-(2-methylphenyl)pyrazol-4-yl]ethyl]piperidin-4-yl]-1H-indole
CID 67754333
1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-methylbutan-1-one
CID 113087458
2-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1-oxido-1,2,3,4-tetrahydroquinolin-1-ium
CID 23030999
3-[[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]methyl]-2,3-dihydro-1-benzothiophen-5-amine
CID 23504830
3-[1-(3-piperidin-3-ylpropyl)piperidin-4-yl]-1H-indole
CID 70036582
[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 113087464

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]butyl]-3,4-dihydro-2H-1,2-benzoxazine?
The IUPAC name of 4-[4-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]butyl]-3,4-dihydro-2H-1,2-benzoxazine (CID 10159346) is 4-[4-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]butyl]-3,4-dihydro-2H-1,2-benzoxazine.
What is the SMILES notation for 4-[4-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]butyl]-3,4-dihydro-2H-1,2-benzoxazine?
The canonical SMILES for 4-[4-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]butyl]-3,4-dihydro-2H-1,2-benzoxazine is Clc1ccc2[nH]cc(C3CCN(CCCCC4CNOc5ccccc54)CC3)c2c1.
What is the InChIKey of 4-[4-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]butyl]-3,4-dihydro-2H-1,2-benzoxazine?
The InChIKey is GUQGSMDBDFZILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O/c26-20-8-9-24-22(15-20)23(17-27-24)18-10-13-29(14-11-18)12-4-3-5-19-16-28-30-25-7-2-1-6-21(19)25/h1-2,6-9,15,17-19,27-28H,3-5,10-14,16H2.
What are the key properties of 4-[4-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]butyl]-3,4-dihydro-2H-1,2-benzoxazine?
4-[4-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]butyl]-3,4-dihydro-2H-1,2-benzoxazine has a molecular weight of 423.99 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]butyl]-3,4-dihydro-2H-1,2-benzoxazine is sourced from PubChem (CID 10159346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).