3-[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole

C22H27ClN4O — CID 90468566

IUPAC3-[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(CCCCN3CCN(c4ncccc4Cl)CC3)c2c1
InChIInChI=1S/C22H27ClN4O/c1-28-18-7-8-21-19(15-18)17(16-25-21)5-2-3-10-26-11-13-27(14-12-26)22-20(23)6-4-9-24-22/h4,6-9,15-16,25H,2-3,5,10-14H2,1H3
InChIKeyURAQPWRGCFCMRY-UHFFFAOYSA-N
MW398.94 g/mol
LogP4.37
Rot. Bonds7

About 3-[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole

3-[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole (PubChem CID 90468566) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is 3-[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole.

Molecular Properties

Compound Name3-[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole
PubChem CID90468566
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC Name3-[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(CCCCN3CCN(c4ncccc4Cl)CC3)c2c1
InChIInChI=1S/C22H27ClN4O/c1-28-18-7-8-21-19(15-18)17(16-25-21)5-2-3-10-26-11-13-27(14-12-26)22-20(23)6-4-9-24-22/h4,6-9,15-16,25H,2-3,5,10-14H2,1H3
InChIKeyURAQPWRGCFCMRY-UHFFFAOYSA-N
XLogP4.37
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole with MolForge

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Related Compounds

Retelliptine
CID 68913
Azd3463
CID 56599293
5-chloro-2-ethyl-13-[(1H-indol-5-yloxy)methyl]-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470692
6H-Pyrido(4,3-b)carbazole, 1-((3-aminopropyl)amino)-9-methoxy-5-methyl-, dihydrate
CID 135594
6H-Pyrido(4,3-b)carbazole, 1-((3-(4-aminopropyl-1-piperazinyl)propyl)amino)-9-methoxy-5-methyl-
CID 135608
1,3-Propanediamine, N,N-diethyl-N'-(9-methoxy-5-methyl-6H-pyrido(4,3-b)carbazol-1-yl)-
CID 149478
6H-Pyrido(4,3-b)carbazole, 5,11-dimethyl-1-((3-(dimethylamino)propyl)amino)-9-methoxy-, ethanol
CID 153726
1,3-Propanediamine, N-ethyl-N'-(9-methoxy-5-methyl-6H-pyrido(4,3-b)carbazol-1-yl)-
CID 3068868
1,3-Propanediamine, N'-(5,11-dimethyl-9-methoxy-6H-pyrido(4,3-b)carbazol-1-yl)-N-ethyl-
CID 3068869
N'-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-N,N-dimethylethane-1,2-diamine
CID 943137
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(5-methoxy-1H-indol-3-yl)ethyl)-
CID 3001141
5-Methoxy-3-{4-[4-(4-methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole
CID 9800737

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole?
The IUPAC name of 3-[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole (CID 90468566) is 3-[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole.
What is the SMILES notation for 3-[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole?
The canonical SMILES for 3-[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole is COc1ccc2[nH]cc(CCCCN3CCN(c4ncccc4Cl)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole?
The InChIKey is URAQPWRGCFCMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O/c1-28-18-7-8-21-19(15-18)17(16-25-21)5-2-3-10-26-11-13-27(14-12-26)22-20(23)6-4-9-24-22/h4,6-9,15-16,25H,2-3,5,10-14H2,1H3.
What are the key properties of 3-[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole?
3-[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole has a molecular weight of 398.94 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole is sourced from PubChem (CID 90468566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).