1-methyl-3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]indole;dihydrochloride

C18H29Cl2N3 — CID 171305371

IUPAC1-methyl-3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]indole;dihydrochloride
SMILESCCC(C)[C@@H](c1cn(C)c2ccccc12)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H27N3.2ClH/c1-4-14(2)18(21-11-9-19-10-12-21)16-13-20(3)17-8-6-5-7-15(16)17;;/h5-8,13-14,18-19H,4,9-12H2,1-3H3;2*1H/t14?,18-;;/m0../s1
InChIKeyRPRWEJGOPUJPKA-JLSNGUJASA-N
MW358.36 g/mol
LogP4.01
Rot. Bonds4

About 1-methyl-3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]indole;dihydrochloride

1-methyl-3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]indole;dihydrochloride (PubChem CID 171305371) has the molecular formula C18H29Cl2N3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 1-methyl-3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]indole;dihydrochloride.

Molecular Properties

Compound Name1-methyl-3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]indole;dihydrochloride
PubChem CID171305371
Molecular FormulaC18H29Cl2N3
Molecular Weight358.36 g/mol
Exact Mass357.17
IUPAC Name1-methyl-3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]indole;dihydrochloride
SMILESCCC(C)[C@@H](c1cn(C)c2ccccc12)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H27N3.2ClH/c1-4-14(2)18(21-11-9-19-10-12-21)16-13-20(3)17-8-6-5-7-15(16)17;;/h5-8,13-14,18-19H,4,9-12H2,1-3H3;2*1H/t14?,18-;;/m0../s1
InChIKeyRPRWEJGOPUJPKA-JLSNGUJASA-N
XLogP4.01
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-2-methyl-1-(2-methylphenyl)butyl]piperazine;dihydrochloride
CID 171305477
1-[(1S)-2-methyl-1-(4-methylnaphthalen-1-yl)butyl]piperazine
CID 171305440
1-methyl-3-[(1S)-3-methyl-1-piperazin-1-ylbutyl]indole
CID 95487496
2-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171304356
1-[(1R)-1-(2-iodophenyl)-2-methylbutyl]piperazine
CID 171304736
3-[(S)-cyclopropyl(piperazin-1-yl)methyl]-1-methylindole;dihydrochloride
CID 171278738
4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]quinoline
CID 171304964
3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
CID 171304359
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-1-methylindole;dihydrochloride
CID 171278740
1-[(1R)-1-(3-fluoro-2-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304391
3-[(S)-cyclohexyl(piperazin-1-yl)methyl]-1-methylindole;dihydrochloride
CID 171278742
1-[(1R)-2-methyl-1-(2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171304233

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]indole;dihydrochloride?
The IUPAC name of 1-methyl-3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]indole;dihydrochloride (CID 171305371) is 1-methyl-3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]indole;dihydrochloride.
What is the SMILES notation for 1-methyl-3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]indole;dihydrochloride?
The canonical SMILES for 1-methyl-3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]indole;dihydrochloride is CCC(C)[C@@H](c1cn(C)c2ccccc12)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-methyl-3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]indole;dihydrochloride?
The InChIKey is RPRWEJGOPUJPKA-JLSNGUJASA-N. The full InChI is InChI=1S/C18H27N3.2ClH/c1-4-14(2)18(21-11-9-19-10-12-21)16-13-20(3)17-8-6-5-7-15(16)17;;/h5-8,13-14,18-19H,4,9-12H2,1-3H3;2*1H/t14?,18-;;/m0../s1.
What are the key properties of 1-methyl-3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]indole;dihydrochloride?
1-methyl-3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]indole;dihydrochloride has a molecular weight of 358.36 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]indole;dihydrochloride is sourced from PubChem (CID 171305371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).