5,9-dimethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride

C31H24ClF3N2O — CID 164616863

IUPAC5,9-dimethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride
SMILESCc1ccc2c[n+](C)c3ccc(-c4ccc5ccn(Cc6ccc(OC(F)(F)F)cc6)c5c4)cc3c2c1.[Cl-]
InChIInChI=1S/C31H24F3N2O.ClH/c1-20-3-6-25-19-35(2)29-12-9-23(16-28(29)27(25)15-20)24-8-7-22-13-14-36(30(22)17-24)18-21-4-10-26(11-5-21)37-31(32,33)34;/h3-17,19H,18H2,1-2H3;1H/q+1;/p-1
InChIKeyPJWFTYUTFKSPIO-UHFFFAOYSA-M
MW532.99 g/mol
LogP4.70
Rot. Bonds4

About 5,9-dimethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride

5,9-dimethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride (PubChem CID 164616863) has the molecular formula C31H24ClF3N2O and a molecular weight of 532.99 g/mol. Its IUPAC name is 5,9-dimethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride.

Molecular Properties

Compound Name5,9-dimethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride
PubChem CID164616863
Molecular FormulaC31H24ClF3N2O
Molecular Weight532.99 g/mol
Exact Mass532.15
IUPAC Name5,9-dimethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride
SMILESCc1ccc2c[n+](C)c3ccc(-c4ccc5ccn(Cc6ccc(OC(F)(F)F)cc6)c5c4)cc3c2c1.[Cl-]
InChIInChI=1S/C31H24F3N2O.ClH/c1-20-3-6-25-19-35(2)29-12-9-23(16-28(29)27(25)15-20)24-8-7-22-13-14-36(30(22)17-24)18-21-4-10-26(11-5-21)37-31(32,33)34;/h3-17,19H,18H2,1-2H3;1H/q+1;/p-1
InChIKeyPJWFTYUTFKSPIO-UHFFFAOYSA-M
XLogP4.70
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.99
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9-Methoxy-5,11-Dimethyl-6H-Pyrido(4,3-B)Carbazole
CID 72512
3-(9-Methoxy-5,11-dimethylpyrido(4,3-b)carbazol-6-yl)propan-1-amine
CID 425818
9-Methoxy-2,5,11-trimethyl-6H-pyrido(4,3-b)carbazolium iodide
CID 3086380
9-Methoxy-N(2)-methylellipticinium
CID 125823
Benzyl (3-ethyl-7-phenylpyrrolo[3,2-f]quinolin-9-yl) carbonate
CID 122192620
9-Methoxy-5,6,11-trimethylpyrido[4,3-b]carbazole
CID 97260
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-(2-quinolin-7-yl-ethyl)-amine
CID 10737264
3-Benzyl-4-{3-[(1-methyl-1H-indol-7-yl)methoxy]-phenyl}-8-(trifluoromethyl)cinnoline
CID 11856960
2-[4-[3-(4-fluorophenyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 54753271
(9-methoxy-11H-pyrido[4,3-a]carbazol-6-yl)methanamine
CID 76853169
1-(9-methoxy-11H-pyrido[4,3-a]carbazol-6-yl)-N,N-dimethylmethanamine
CID 77105821
5,11-dimethyl-9-(2,2,2-trifluoroethoxy)-6H-pyrido[4,3-b]carbazole
CID 373607

Frequently Asked Questions

What is the IUPAC name of 5,9-dimethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride?
The IUPAC name of 5,9-dimethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride (CID 164616863) is 5,9-dimethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride.
What is the SMILES notation for 5,9-dimethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride?
The canonical SMILES for 5,9-dimethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride is Cc1ccc2c[n+](C)c3ccc(-c4ccc5ccn(Cc6ccc(OC(F)(F)F)cc6)c5c4)cc3c2c1.[Cl-].
What is the InChIKey of 5,9-dimethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride?
The InChIKey is PJWFTYUTFKSPIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H24F3N2O.ClH/c1-20-3-6-25-19-35(2)29-12-9-23(16-28(29)27(25)15-20)24-8-7-22-13-14-36(30(22)17-24)18-21-4-10-26(11-5-21)37-31(32,33)34;/h3-17,19H,18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 5,9-dimethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride?
5,9-dimethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride has a molecular weight of 532.99 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dimethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride is sourced from PubChem (CID 164616863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).