6-chloro-2-[[4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl]-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C27H29Cl2F3N7+ — CID 146387845

IUPAC6-chloro-2-[[4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl]-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[n+]1ccn(CC2c3[nH]c4ccc(Cl)cc4c3CCN2CC2CN(c3ccc(Cl)c(C(F)(F)F)n3)CCN2)c1
InChIInChI=1S/C27H29Cl2F3N7/c1-36-10-11-37(16-36)15-23-25-19(20-12-17(28)2-4-22(20)34-25)6-8-38(23)13-18-14-39(9-7-33-18)24-5-3-21(29)26(35-24)27(30,31)32/h2-5,10-12,16,18,23,33-34H,6-9,13-15H2,1H3/q+1
InChIKeyYYBKMAIXCMUFIN-UHFFFAOYSA-N
MW579.48 g/mol
LogP4.59
Rot. Bonds5

About 6-chloro-2-[[4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl]-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

6-chloro-2-[[4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl]-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 146387845) has the molecular formula C27H29Cl2F3N7+ and a molecular weight of 579.48 g/mol. Its IUPAC name is 6-chloro-2-[[4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl]-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name6-chloro-2-[[4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl]-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID146387845
Molecular FormulaC27H29Cl2F3N7+
Molecular Weight579.48 g/mol
Exact Mass578.18
IUPAC Name6-chloro-2-[[4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl]-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[n+]1ccn(CC2c3[nH]c4ccc(Cl)cc4c3CCN2CC2CN(c3ccc(Cl)c(C(F)(F)F)n3)CCN2)c1
InChIInChI=1S/C27H29Cl2F3N7/c1-36-10-11-37(16-36)15-23-25-19(20-12-17(28)2-4-22(20)34-25)6-8-38(23)13-18-14-39(9-7-33-18)24-5-3-21(29)26(35-24)27(30,31)32/h2-5,10-12,16,18,23,33-34H,6-9,13-15H2,1H3/q+1
InChIKeyYYBKMAIXCMUFIN-UHFFFAOYSA-N
XLogP4.59
TPSA56.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.48
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl]-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 6-chloro-2-[[4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl]-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 146387845) is 6-chloro-2-[[4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl]-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 6-chloro-2-[[4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl]-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 6-chloro-2-[[4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl]-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[n+]1ccn(CC2c3[nH]c4ccc(Cl)cc4c3CCN2CC2CN(c3ccc(Cl)c(C(F)(F)F)n3)CCN2)c1.
What is the InChIKey of 6-chloro-2-[[4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl]-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is YYBKMAIXCMUFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2F3N7/c1-36-10-11-37(16-36)15-23-25-19(20-12-17(28)2-4-22(20)34-25)6-8-38(23)13-18-14-39(9-7-33-18)24-5-3-21(29)26(35-24)27(30,31)32/h2-5,10-12,16,18,23,33-34H,6-9,13-15H2,1H3/q+1.
What are the key properties of 6-chloro-2-[[4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl]-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
6-chloro-2-[[4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl]-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 579.48 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl]-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 146387845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).