1-[[1-(4-chlorophenyl)-6-octan-4-ylpyrrolo[2,3-c]pyridin-6-ium-3-yl]methyl]piperidin-4-ol

C27H37ClN3O+ — CID 123581254

IUPAC1-[[1-(4-chlorophenyl)-6-octan-4-ylpyrrolo[2,3-c]pyridin-6-ium-3-yl]methyl]piperidin-4-ol
SMILESCCCCC(CCC)[n+]1ccc2c(CN3CCC(O)CC3)cn(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C27H37ClN3O/c1-3-5-7-23(6-4-2)30-17-14-26-21(18-29-15-12-25(32)13-16-29)19-31(27(26)20-30)24-10-8-22(28)9-11-24/h8-11,14,17,19-20,23,25,32H,3-7,12-13,15-16,18H2,1-2H3/q+1
InChIKeyQUHAPPYGTIBJKL-UHFFFAOYSA-N
MW455.07 g/mol
LogP6.06
Rot. Bonds9

About 1-[[1-(4-chlorophenyl)-6-octan-4-ylpyrrolo[2,3-c]pyridin-6-ium-3-yl]methyl]piperidin-4-ol

1-[[1-(4-chlorophenyl)-6-octan-4-ylpyrrolo[2,3-c]pyridin-6-ium-3-yl]methyl]piperidin-4-ol (PubChem CID 123581254) has the molecular formula C27H37ClN3O+ and a molecular weight of 455.07 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)-6-octan-4-ylpyrrolo[2,3-c]pyridin-6-ium-3-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)-6-octan-4-ylpyrrolo[2,3-c]pyridin-6-ium-3-yl]methyl]piperidin-4-ol
PubChem CID123581254
Molecular FormulaC27H37ClN3O+
Molecular Weight455.07 g/mol
Exact Mass454.26
IUPAC Name1-[[1-(4-chlorophenyl)-6-octan-4-ylpyrrolo[2,3-c]pyridin-6-ium-3-yl]methyl]piperidin-4-ol
SMILESCCCCC(CCC)[n+]1ccc2c(CN3CCC(O)CC3)cn(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C27H37ClN3O/c1-3-5-7-23(6-4-2)30-17-14-26-21(18-29-15-12-25(32)13-16-29)19-31(27(26)20-30)24-10-8-22(28)9-11-24/h8-11,14,17,19-20,23,25,32H,3-7,12-13,15-16,18H2,1-2H3/q+1
InChIKeyQUHAPPYGTIBJKL-UHFFFAOYSA-N
XLogP6.06
TPSA32.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.07
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]piperidin-4-ol
CID 764482
1-[(2,5-difluorophenyl)methyl]piperidin-4-ol
CID 24904993
1-[(2,6-dichloro-3-pyridinyl)methyl]piperidin-4-ol
CID 106993424
1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]pyrrolidin-3-ol
CID 22091407
4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 16739768
1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpiperidin-3-ol
CID 105357465
(2S)-2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]amino]hexanoic acid
CID 122044845
N-[3-[1-[[6-chloro-1-(4-fluorophenyl)indol-3-yl]methyl]piperidin-4-yl]phenyl]cyclopropanecarboxamide
CID 22049113
1-[[5-[2-(4-chlorophenyl)ethoxy]-1-(cyclopropylmethyl)indol-3-yl]methyl]piperidin-4-ol
CID 134108064
2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid;hydrochloride
CID 142749278
1-[(2-fluorophenyl)methyl]piperidin-4-ol
CID 10242192
1-[(2R)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperidin-4-ol
CID 58458342

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)-6-octan-4-ylpyrrolo[2,3-c]pyridin-6-ium-3-yl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[1-(4-chlorophenyl)-6-octan-4-ylpyrrolo[2,3-c]pyridin-6-ium-3-yl]methyl]piperidin-4-ol (CID 123581254) is 1-[[1-(4-chlorophenyl)-6-octan-4-ylpyrrolo[2,3-c]pyridin-6-ium-3-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)-6-octan-4-ylpyrrolo[2,3-c]pyridin-6-ium-3-yl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[1-(4-chlorophenyl)-6-octan-4-ylpyrrolo[2,3-c]pyridin-6-ium-3-yl]methyl]piperidin-4-ol is CCCCC(CCC)[n+]1ccc2c(CN3CCC(O)CC3)cn(-c3ccc(Cl)cc3)c2c1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)-6-octan-4-ylpyrrolo[2,3-c]pyridin-6-ium-3-yl]methyl]piperidin-4-ol?
The InChIKey is QUHAPPYGTIBJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN3O/c1-3-5-7-23(6-4-2)30-17-14-26-21(18-29-15-12-25(32)13-16-29)19-31(27(26)20-30)24-10-8-22(28)9-11-24/h8-11,14,17,19-20,23,25,32H,3-7,12-13,15-16,18H2,1-2H3/q+1.
What are the key properties of 1-[[1-(4-chlorophenyl)-6-octan-4-ylpyrrolo[2,3-c]pyridin-6-ium-3-yl]methyl]piperidin-4-ol?
1-[[1-(4-chlorophenyl)-6-octan-4-ylpyrrolo[2,3-c]pyridin-6-ium-3-yl]methyl]piperidin-4-ol has a molecular weight of 455.07 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)-6-octan-4-ylpyrrolo[2,3-c]pyridin-6-ium-3-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 123581254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).