1,3-benzodioxole-5-carbaldehyde;dichloromethane;methane;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;bis(methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate);2,2,2-trifluoroacetic acid;triiodide

C64H63Cl2F3I3N6O15- — CID 162236902

IUPAC1,3-benzodioxole-5-carbaldehyde;dichloromethane;methane;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;bis(methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate);2,2,2-trifluoroacetic acid;triiodide
SMILESC.COC(=O)[C@H](N)Cc1c[nH]c2ccccc12.COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1.COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1.ClCCl.I[I-]I.O=C(O)C(F)(F)F.O=Cc1ccc2c(c1)OCO2
InChIInChI=1S/2C20H18N2O4.C12H14N2O2.C8H6O3.C2HF3O2.CH2Cl2.CH4.I3/c2*1-24-20(23)15-9-13-12-4-2-3-5-14(12)21-19(13)18(22-15)11-6-7-16-17(8-11)26-10-25-16;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;9-4-6-1-2-7-8(3-6)11-5-10-7;3-2(4,5)1(6)7;2-1-3;;1-3-2/h2*2-8,15,18,21-22H,9-10H2,1H3;2-5,7,10,14H,6,13H2,1H3;1-4H,5H2;(H,6,7);1H2;1H4;/q;;;;;;;-1/t2*15-,18-;10-;;;;;/m111...../s1
InChIKeyACACPWQGCMNJQP-VZLZMIIESA-N
MW1664.85 g/mol
LogP9.25
Rot. Bonds8

About 1,3-benzodioxole-5-carbaldehyde;dichloromethane;methane;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;bis(methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate);2,2,2-trifluoroacetic acid;triiodide

1,3-benzodioxole-5-carbaldehyde;dichloromethane;methane;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;bis(methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate);2,2,2-trifluoroacetic acid;triiodide (PubChem CID 162236902) has the molecular formula C64H63Cl2F3I3N6O15- and a molecular weight of 1664.85 g/mol. Its IUPAC name is 1,3-benzodioxole-5-carbaldehyde;dichloromethane;methane;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;bis(methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate);2,2,2-trifluoroacetic acid;triiodide.

Molecular Properties

Compound Name1,3-benzodioxole-5-carbaldehyde;dichloromethane;methane;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;bis(methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate);2,2,2-trifluoroacetic acid;triiodide
PubChem CID162236902
Molecular FormulaC64H63Cl2F3I3N6O15-
Molecular Weight1664.85 g/mol
Exact Mass1663.08
IUPAC Name1,3-benzodioxole-5-carbaldehyde;dichloromethane;methane;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;bis(methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate);2,2,2-trifluoroacetic acid;triiodide
SMILESC.COC(=O)[C@H](N)Cc1c[nH]c2ccccc12.COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1.COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1.ClCCl.I[I-]I.O=C(O)C(F)(F)F.O=Cc1ccc2c(c1)OCO2
InChIInChI=1S/2C20H18N2O4.C12H14N2O2.C8H6O3.C2HF3O2.CH2Cl2.CH4.I3/c2*1-24-20(23)15-9-13-12-4-2-3-5-14(12)21-19(13)18(22-15)11-6-7-16-17(8-11)26-10-25-16;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;9-4-6-1-2-7-8(3-6)11-5-10-7;3-2(4,5)1(6)7;2-1-3;;1-3-2/h2*2-8,15,18,21-22H,9-10H2,1H3;2-5,7,10,14H,6,13H2,1H3;1-4H,5H2;(H,6,7);1H2;1H4;/q;;;;;;;-1/t2*15-,18-;10-;;;;;/m111...../s1
InChIKeyACACPWQGCMNJQP-VZLZMIIESA-N
XLogP9.25
TPSA286.10 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001664.85
LogP ≤ 59.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole-5-carbaldehyde;dichloromethane;methane;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;bis(methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate);2,2,2-trifluoroacetic acid;triiodide?
The IUPAC name of 1,3-benzodioxole-5-carbaldehyde;dichloromethane;methane;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;bis(methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate);2,2,2-trifluoroacetic acid;triiodide (CID 162236902) is 1,3-benzodioxole-5-carbaldehyde;dichloromethane;methane;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;bis(methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate);2,2,2-trifluoroacetic acid;triiodide.
What is the SMILES notation for 1,3-benzodioxole-5-carbaldehyde;dichloromethane;methane;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;bis(methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate);2,2,2-trifluoroacetic acid;triiodide?
The canonical SMILES for 1,3-benzodioxole-5-carbaldehyde;dichloromethane;methane;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;bis(methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate);2,2,2-trifluoroacetic acid;triiodide is C.COC(=O)[C@H](N)Cc1c[nH]c2ccccc12.COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1.COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1.ClCCl.I[I-]I.O=C(O)C(F)(F)F.O=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole-5-carbaldehyde;dichloromethane;methane;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;bis(methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate);2,2,2-trifluoroacetic acid;triiodide?
The InChIKey is ACACPWQGCMNJQP-VZLZMIIESA-N. The full InChI is InChI=1S/2C20H18N2O4.C12H14N2O2.C8H6O3.C2HF3O2.CH2Cl2.CH4.I3/c2*1-24-20(23)15-9-13-12-4-2-3-5-14(12)21-19(13)18(22-15)11-6-7-16-17(8-11)26-10-25-16;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;9-4-6-1-2-7-8(3-6)11-5-10-7;3-2(4,5)1(6)7;2-1-3;;1-3-2/h2*2-8,15,18,21-22H,9-10H2,1H3;2-5,7,10,14H,6,13H2,1H3;1-4H,5H2;(H,6,7);1H2;1H4;/q;;;;;;;-1/t2*15-,18-;10-;;;;;/m111...../s1.
What are the key properties of 1,3-benzodioxole-5-carbaldehyde;dichloromethane;methane;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;bis(methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate);2,2,2-trifluoroacetic acid;triiodide?
1,3-benzodioxole-5-carbaldehyde;dichloromethane;methane;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;bis(methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate);2,2,2-trifluoroacetic acid;triiodide has a molecular weight of 1664.85 g/mol, XLogP of 9.25, 8 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole-5-carbaldehyde;dichloromethane;methane;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;bis(methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate);2,2,2-trifluoroacetic acid;triiodide is sourced from PubChem (CID 162236902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).