5-chloro-3-[3-[6-(3-piperazin-1-ylpropoxy)-2H-pyridin-1-yl]propyl]-1H-indole

C23H31ClN4O — CID 165176811

IUPAC5-chloro-3-[3-[6-(3-piperazin-1-ylpropoxy)-2H-pyridin-1-yl]propyl]-1H-indole
SMILESClc1ccc2[nH]cc(CCCN3CC=CC=C3OCCCN3CCNCC3)c2c1
InChIInChI=1S/C23H31ClN4O/c24-20-7-8-22-21(17-20)19(18-26-22)5-3-13-28-12-2-1-6-23(28)29-16-4-11-27-14-9-25-10-15-27/h1-2,6-8,17-18,25-26H,3-5,9-16H2
InChIKeyLTTXPHXWEYIYOB-UHFFFAOYSA-N
MW414.98 g/mol
LogP3.78
Rot. Bonds9

About 5-chloro-3-[3-[6-(3-piperazin-1-ylpropoxy)-2H-pyridin-1-yl]propyl]-1H-indole

5-chloro-3-[3-[6-(3-piperazin-1-ylpropoxy)-2H-pyridin-1-yl]propyl]-1H-indole (PubChem CID 165176811) has the molecular formula C23H31ClN4O and a molecular weight of 414.98 g/mol. Its IUPAC name is 5-chloro-3-[3-[6-(3-piperazin-1-ylpropoxy)-2H-pyridin-1-yl]propyl]-1H-indole.

Molecular Properties

Compound Name5-chloro-3-[3-[6-(3-piperazin-1-ylpropoxy)-2H-pyridin-1-yl]propyl]-1H-indole
PubChem CID165176811
Molecular FormulaC23H31ClN4O
Molecular Weight414.98 g/mol
Exact Mass414.22
IUPAC Name5-chloro-3-[3-[6-(3-piperazin-1-ylpropoxy)-2H-pyridin-1-yl]propyl]-1H-indole
SMILESClc1ccc2[nH]cc(CCCN3CC=CC=C3OCCCN3CCNCC3)c2c1
InChIInChI=1S/C23H31ClN4O/c24-20-7-8-22-21(17-20)19(18-26-22)5-3-13-28-12-2-1-6-23(28)29-16-4-11-27-14-9-25-10-15-27/h1-2,6-8,17-18,25-26H,3-5,9-16H2
InChIKeyLTTXPHXWEYIYOB-UHFFFAOYSA-N
XLogP3.78
TPSA43.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-(2-piperazin-1-ylethyl)-1H-indole
CID 82277469
5-tert-butyl-3-(3-piperazin-1-ylpropyl)-1H-indole
CID 82277483
3-(3-piperazin-1-ylpropyl)-1H-indole-5-carboxylic acid
CID 83947210
N-[3-(5-chloro-1H-indol-3-yl)propyl]-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide
CID 156806832
5-bromo-3-(2-piperazin-1-ylethyl)-1H-indole
CID 82277470
3-(4-piperazin-1-ylbutyl)-1H-indole
CID 95465204
3-methyl-5-(3-piperazin-1-ylpropyl)-1H-indole
CID 116996532
6-fluoro-3-(3-piperazin-1-ylpropyl)-1H-indole
CID 82277487
3-(5-chloro-1H-indol-3-yl)-N-[4-[3-(4-chloropiperidin-1-yl)propoxy]phenyl]sulfanylpropan-1-amine
CID 166658512
N-[3-(5-chloro-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]naphthalene-1-sulfonamide
CID 156806854
5-chloro-3-(4-chlorobutyl)-1H-indole;5-chloro-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole
CID 67856503
3-(3-piperazin-1-ylpropyl)-5-(1,2,4-triazol-4-yl)-1H-pyrrolo[2,3-c]pyridine
CID 67655236

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[3-[6-(3-piperazin-1-ylpropoxy)-2H-pyridin-1-yl]propyl]-1H-indole?
The IUPAC name of 5-chloro-3-[3-[6-(3-piperazin-1-ylpropoxy)-2H-pyridin-1-yl]propyl]-1H-indole (CID 165176811) is 5-chloro-3-[3-[6-(3-piperazin-1-ylpropoxy)-2H-pyridin-1-yl]propyl]-1H-indole.
What is the SMILES notation for 5-chloro-3-[3-[6-(3-piperazin-1-ylpropoxy)-2H-pyridin-1-yl]propyl]-1H-indole?
The canonical SMILES for 5-chloro-3-[3-[6-(3-piperazin-1-ylpropoxy)-2H-pyridin-1-yl]propyl]-1H-indole is Clc1ccc2[nH]cc(CCCN3CC=CC=C3OCCCN3CCNCC3)c2c1.
What is the InChIKey of 5-chloro-3-[3-[6-(3-piperazin-1-ylpropoxy)-2H-pyridin-1-yl]propyl]-1H-indole?
The InChIKey is LTTXPHXWEYIYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O/c24-20-7-8-22-21(17-20)19(18-26-22)5-3-13-28-12-2-1-6-23(28)29-16-4-11-27-14-9-25-10-15-27/h1-2,6-8,17-18,25-26H,3-5,9-16H2.
What are the key properties of 5-chloro-3-[3-[6-(3-piperazin-1-ylpropoxy)-2H-pyridin-1-yl]propyl]-1H-indole?
5-chloro-3-[3-[6-(3-piperazin-1-ylpropoxy)-2H-pyridin-1-yl]propyl]-1H-indole has a molecular weight of 414.98 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[3-[6-(3-piperazin-1-ylpropoxy)-2H-pyridin-1-yl]propyl]-1H-indole is sourced from PubChem (CID 165176811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).