(4S)-7,11-dimethoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium;2,2,2-trifluoroacetate

C31H27F3N4O5 — CID 118722188

IUPAC(4S)-7,11-dimethoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium;2,2,2-trifluoroacetate
SMILESCOc1cccc2c1[nH]c1c3[n+](cc(OC)c12)[C@H](c1ncc(OC)c2c1[nH]c1ccccc12)CCC3.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H26N4O3.C2HF3O2/c1-34-21-13-6-9-17-25-23(36-3)15-33-19(27(25)32-26(17)21)11-7-12-20(33)28-29-24(22(35-2)14-30-28)16-8-4-5-10-18(16)31-29;3-2(4,5)1(6)7/h4-6,8-10,13-15,20H,7,11-12H2,1-3H3,(H,30,31);(H,6,7)/t20-;/m0./s1
InChIKeyILNMJZZOYFMVHX-BDQAORGHSA-N
MW592.57 g/mol
LogP4.89
Rot. Bonds4

About (4S)-7,11-dimethoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium;2,2,2-trifluoroacetate

(4S)-7,11-dimethoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium;2,2,2-trifluoroacetate (PubChem CID 118722188) has the molecular formula C31H27F3N4O5 and a molecular weight of 592.57 g/mol. Its IUPAC name is (4S)-7,11-dimethoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4S)-7,11-dimethoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium;2,2,2-trifluoroacetate
PubChem CID118722188
Molecular FormulaC31H27F3N4O5
Molecular Weight592.57 g/mol
Exact Mass592.19
IUPAC Name(4S)-7,11-dimethoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium;2,2,2-trifluoroacetate
SMILESCOc1cccc2c1[nH]c1c3[n+](cc(OC)c12)[C@H](c1ncc(OC)c2c1[nH]c1ccccc12)CCC3.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H26N4O3.C2HF3O2/c1-34-21-13-6-9-17-25-23(36-3)15-33-19(27(25)32-26(17)21)11-7-12-20(33)28-29-24(22(35-2)14-30-28)16-8-4-5-10-18(16)31-29;3-2(4,5)1(6)7/h4-6,8-10,13-15,20H,7,11-12H2,1-3H3,(H,30,31);(H,6,7)/t20-;/m0./s1
InChIKeyILNMJZZOYFMVHX-BDQAORGHSA-N
XLogP4.89
TPSA116.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.57
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-7,11-dimethoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium;2,2,2-trifluoroacetate with MolForge

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Related Compounds

(4S)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7-methoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium
CID 163172906
4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7,11-dimethoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium
CID 163149550
4-methoxy-1-methyl-9H-pyrido[3,4-b]indole
CID 11481274
4-(9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium
CID 10023241
8-methoxy-2,3,4,9-tetrahydro-1H-carbazole-4-carboxylic acid
CID 84631866
(2S)-2-methoxy-1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-4-(9H-pyrido[3,4-b]indol-1-yl)butane-1,4-dione
CID 171345741
1-methoxy-9H-carbazole;oxirane
CID 175234481
methyl 4-methyl-5H-pyrido[4,3-b]indole-1-carboxylate
CID 13351962
7,14,16-trimethoxy-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene
CID 175429308
6-methoxy-5H-pyrido[4,3-b]indole
CID 91665960
4-methoxy-10H-indolo[3,2-b]quinoline-11-carboxylic acid
CID 10493837
1-(9H-carbazol-1-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-one
CID 171380184

Frequently Asked Questions

What is the IUPAC name of (4S)-7,11-dimethoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium;2,2,2-trifluoroacetate?
The IUPAC name of (4S)-7,11-dimethoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium;2,2,2-trifluoroacetate (CID 118722188) is (4S)-7,11-dimethoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for (4S)-7,11-dimethoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium;2,2,2-trifluoroacetate?
The canonical SMILES for (4S)-7,11-dimethoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium;2,2,2-trifluoroacetate is COc1cccc2c1[nH]c1c3[n+](cc(OC)c12)[C@H](c1ncc(OC)c2c1[nH]c1ccccc12)CCC3.O=C([O-])C(F)(F)F.
What is the InChIKey of (4S)-7,11-dimethoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium;2,2,2-trifluoroacetate?
The InChIKey is ILNMJZZOYFMVHX-BDQAORGHSA-N. The full InChI is InChI=1S/C29H26N4O3.C2HF3O2/c1-34-21-13-6-9-17-25-23(36-3)15-33-19(27(25)32-26(17)21)11-7-12-20(33)28-29-24(22(35-2)14-30-28)16-8-4-5-10-18(16)31-29;3-2(4,5)1(6)7/h4-6,8-10,13-15,20H,7,11-12H2,1-3H3,(H,30,31);(H,6,7)/t20-;/m0./s1.
What are the key properties of (4S)-7,11-dimethoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium;2,2,2-trifluoroacetate?
(4S)-7,11-dimethoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium;2,2,2-trifluoroacetate has a molecular weight of 592.57 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7,11-dimethoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 118722188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).