1-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-4-(1H-indol-2-ylmethylamino)butan-2-ol

C25H33ClN4O — CID 145370719

IUPAC1-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-4-(1H-indol-2-ylmethylamino)butan-2-ol
SMILESCCc1cccc(N2CCN(CC(O)CCNCc3cc4ccccc4[nH]3)CC2)c1Cl
InChIInChI=1S/C25H33ClN4O/c1-2-19-7-5-9-24(25(19)26)30-14-12-29(13-15-30)18-22(31)10-11-27-17-21-16-20-6-3-4-8-23(20)28-21/h3-9,16,22,27-28,31H,2,10-15,17-18H2,1H3
InChIKeyKXAGHJFFKZDPGM-UHFFFAOYSA-N
MW441.02 g/mol
LogP4.05
Rot. Bonds9

About 1-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-4-(1H-indol-2-ylmethylamino)butan-2-ol

1-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-4-(1H-indol-2-ylmethylamino)butan-2-ol (PubChem CID 145370719) has the molecular formula C25H33ClN4O and a molecular weight of 441.02 g/mol. Its IUPAC name is 1-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-4-(1H-indol-2-ylmethylamino)butan-2-ol.

Molecular Properties

Compound Name1-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-4-(1H-indol-2-ylmethylamino)butan-2-ol
PubChem CID145370719
Molecular FormulaC25H33ClN4O
Molecular Weight441.02 g/mol
Exact Mass440.23
IUPAC Name1-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-4-(1H-indol-2-ylmethylamino)butan-2-ol
SMILESCCc1cccc(N2CCN(CC(O)CCNCc3cc4ccccc4[nH]3)CC2)c1Cl
InChIInChI=1S/C25H33ClN4O/c1-2-19-7-5-9-24(25(19)26)30-14-12-29(13-15-30)18-22(31)10-11-27-17-21-16-20-6-3-4-8-23(20)28-21/h3-9,16,22,27-28,31H,2,10-15,17-18H2,1H3
InChIKeyKXAGHJFFKZDPGM-UHFFFAOYSA-N
XLogP4.05
TPSA54.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.02
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione
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N-(1H-indol-2-ylmethyl)-2-(4-phenylpiperazin-1-yl)ethanamine
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N-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-fluorobutyl]-1H-indole-2-carboxamide
CID 130431295
N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-iodo-1H-indole-2-carboxamide
CID 42626380
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CID 25141537
1-amino-3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propan-2-ol
CID 58358793
1-(2,6-diethylphenyl)-2-(1H-indol-2-ylmethyl)guanidine
CID 111087898
N-(1H-indol-2-ylmethyl)-2-methylbutan-1-amine
CID 115763447
N-[4-[4-(5-chloro-1-ethyl-6-methoxycyclohexa-2,4-dien-1-yl)piperazin-1-yl]-3-hydroxybutyl]-1H-indole-2-carboxamide
CID 162476810

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-4-(1H-indol-2-ylmethylamino)butan-2-ol?
The IUPAC name of 1-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-4-(1H-indol-2-ylmethylamino)butan-2-ol (CID 145370719) is 1-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-4-(1H-indol-2-ylmethylamino)butan-2-ol.
What is the SMILES notation for 1-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-4-(1H-indol-2-ylmethylamino)butan-2-ol?
The canonical SMILES for 1-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-4-(1H-indol-2-ylmethylamino)butan-2-ol is CCc1cccc(N2CCN(CC(O)CCNCc3cc4ccccc4[nH]3)CC2)c1Cl.
What is the InChIKey of 1-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-4-(1H-indol-2-ylmethylamino)butan-2-ol?
The InChIKey is KXAGHJFFKZDPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O/c1-2-19-7-5-9-24(25(19)26)30-14-12-29(13-15-30)18-22(31)10-11-27-17-21-16-20-6-3-4-8-23(20)28-21/h3-9,16,22,27-28,31H,2,10-15,17-18H2,1H3.
What are the key properties of 1-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-4-(1H-indol-2-ylmethylamino)butan-2-ol?
1-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-4-(1H-indol-2-ylmethylamino)butan-2-ol has a molecular weight of 441.02 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-4-(1H-indol-2-ylmethylamino)butan-2-ol is sourced from PubChem (CID 145370719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).