2-methyl-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole

C19H29N3 — CID 171307913

IUPAC2-methyl-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole
SMILESCCCCC[C@H](c1c(C)[nH]c2ccccc12)N1CCNCC1
InChIInChI=1S/C19H29N3/c1-3-4-5-10-18(22-13-11-20-12-14-22)19-15(2)21-17-9-7-6-8-16(17)19/h6-9,18,20-21H,3-5,10-14H2,1-2H3/t18-/m1/s1
InChIKeyCEZNRUWZCOFGME-GOSISDBHSA-N
MW299.46 g/mol
LogP4.00
Rot. Bonds6

About 2-methyl-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole

2-methyl-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole (PubChem CID 171307913) has the molecular formula C19H29N3 and a molecular weight of 299.46 g/mol. Its IUPAC name is 2-methyl-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole.

Molecular Properties

Compound Name2-methyl-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole
PubChem CID171307913
Molecular FormulaC19H29N3
Molecular Weight299.46 g/mol
Exact Mass299.24
IUPAC Name2-methyl-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole
SMILESCCCCC[C@H](c1c(C)[nH]c2ccccc12)N1CCNCC1
InChIInChI=1S/C19H29N3/c1-3-4-5-10-18(22-13-11-20-12-14-22)19-15(2)21-17-9-7-6-8-16(17)19/h6-9,18,20-21H,3-5,10-14H2,1-2H3/t18-/m1/s1
InChIKeyCEZNRUWZCOFGME-GOSISDBHSA-N
XLogP4.00
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-anthracen-9-ylhexyl]piperazine;dihydrochloride
CID 171307227
1-[(1S)-1-piperazin-1-ylpentyl]naphthalen-2-ol
CID 171309511
1-[(1R)-1-(4-methylnaphthalen-1-yl)pentyl]piperazine
CID 171308015
1-[(1S)-1-(2-ethoxynaphthalen-1-yl)hexyl]piperazine;dihydrochloride
CID 171309582
1-[(1S)-1-(2-chloro-6-methylphenyl)hexyl]piperazine;dihydrochloride
CID 171309408
1-[(1S)-1-(2,6-difluorophenyl)pentyl]piperazine;dihydrochloride
CID 171309043
4-[(1R)-1-piperazin-1-ylhexyl]-1H-indole
CID 171307823
2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307505
1-[(1R)-1-(2-fluorophenyl)hexyl]piperazine
CID 171168263
1-[(1S)-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride
CID 171309540
1-[(1S)-1-(2-fluorophenyl)hexyl]piperazine;dihydrochloride
CID 171308642
4-[(1R)-1-piperazin-1-ylpentyl]naphthalen-1-ol;dihydrochloride
CID 171308012

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole?
The IUPAC name of 2-methyl-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole (CID 171307913) is 2-methyl-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole.
What is the SMILES notation for 2-methyl-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole?
The canonical SMILES for 2-methyl-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole is CCCCC[C@H](c1c(C)[nH]c2ccccc12)N1CCNCC1.
What is the InChIKey of 2-methyl-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole?
The InChIKey is CEZNRUWZCOFGME-GOSISDBHSA-N. The full InChI is InChI=1S/C19H29N3/c1-3-4-5-10-18(22-13-11-20-12-14-22)19-15(2)21-17-9-7-6-8-16(17)19/h6-9,18,20-21H,3-5,10-14H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-methyl-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole?
2-methyl-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole has a molecular weight of 299.46 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole is sourced from PubChem (CID 171307913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).