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

C27H28Cl2F3N6O+ — CID 146388159

IUPAC3-[[6-chloro-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]morpholine
SMILESC[n+]1ccn(CC2c3[nH]c4ccc(Cl)cc4c3CCN2CC2COCCN2c2ccc(Cl)c(C(F)(F)F)n2)c1
InChIInChI=1S/C27H28Cl2F3N6O/c1-35-8-9-36(16-35)14-23-25-19(20-12-17(28)2-4-22(20)33-25)6-7-37(23)13-18-15-39-11-10-38(18)24-5-3-21(29)26(34-24)27(30,31)32/h2-5,8-9,12,16,18,23,33H,6-7,10-11,13-15H2,1H3/q+1
InChIKeyMYHBSYKKVXKCTC-UHFFFAOYSA-N
MW580.46 g/mol
LogP5.02
Rot. Bonds5

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

3-[[6-chloro-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]morpholine (PubChem CID 146388159) has the molecular formula C27H28Cl2F3N6O+ and a molecular weight of 580.46 g/mol. Its IUPAC name is 3-[[6-chloro-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]morpholine.

Molecular Properties

Compound Name3-[[6-chloro-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]morpholine
PubChem CID146388159
Molecular FormulaC27H28Cl2F3N6O+
Molecular Weight580.46 g/mol
Exact Mass579.16
IUPAC Name3-[[6-chloro-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]morpholine
SMILESC[n+]1ccn(CC2c3[nH]c4ccc(Cl)cc4c3CCN2CC2COCCN2c2ccc(Cl)c(C(F)(F)F)n2)c1
InChIInChI=1S/C27H28Cl2F3N6O/c1-35-8-9-36(16-35)14-23-25-19(20-12-17(28)2-4-22(20)33-25)6-7-37(23)13-18-15-39-11-10-38(18)24-5-3-21(29)26(34-24)27(30,31)32/h2-5,8-9,12,16,18,23,33H,6-7,10-11,13-15H2,1H3/q+1
InChIKeyMYHBSYKKVXKCTC-UHFFFAOYSA-N
XLogP5.02
TPSA53.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.46
LogP ≤ 55.02
H-Bond Donors ≤ 51
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 3-[[6-chloro-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]morpholine?
The IUPAC name of 3-[[6-chloro-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]morpholine (CID 146388159) is 3-[[6-chloro-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]morpholine.
What is the SMILES notation for 3-[[6-chloro-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]morpholine?
The canonical SMILES for 3-[[6-chloro-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]morpholine is C[n+]1ccn(CC2c3[nH]c4ccc(Cl)cc4c3CCN2CC2COCCN2c2ccc(Cl)c(C(F)(F)F)n2)c1.
What is the InChIKey of 3-[[6-chloro-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]morpholine?
The InChIKey is MYHBSYKKVXKCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2F3N6O/c1-35-8-9-36(16-35)14-23-25-19(20-12-17(28)2-4-22(20)33-25)6-7-37(23)13-18-15-39-11-10-38(18)24-5-3-21(29)26(34-24)27(30,31)32/h2-5,8-9,12,16,18,23,33H,6-7,10-11,13-15H2,1H3/q+1.
What are the key properties of 3-[[6-chloro-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]morpholine?
3-[[6-chloro-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]morpholine has a molecular weight of 580.46 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-1-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]morpholine is sourced from PubChem (CID 146388159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).