1,3-benzodioxole-5-carbaldehyde;methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl 2,2,2-trifluoroacetate;molecular chlorine

C51H45Cl2F3N4O13 — CID 158639423

IUPAC1,3-benzodioxole-5-carbaldehyde;methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl 2,2,2-trifluoroacetate;molecular chlorine
SMILESCOC(=O)C(F)(F)F.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.ClCl.O=Cc1ccc2c(c1)OCO2
InChIInChI=1S/2C20H18N2O4.C8H6O3.C3H3F3O2.Cl2/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;9-4-6-1-2-7-8(3-6)11-5-10-7;1-8-2(7)3(4,5)6;1-2/h2*2-8,15,18,21-22H,9-10H2,1H3;1-4H,5H2;1H3;/t15-,18+;15-,18-;;;/m00.../s1
InChIKeyIAELNYDFJLJJCV-YNNRIDJUSA-N
MW1049.84 g/mol
LogP8.68
Rot. Bonds5

About 1,3-benzodioxole-5-carbaldehyde;methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl 2,2,2-trifluoroacetate;molecular chlorine

1,3-benzodioxole-5-carbaldehyde;methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl 2,2,2-trifluoroacetate;molecular chlorine (PubChem CID 158639423) has the molecular formula C51H45Cl2F3N4O13 and a molecular weight of 1049.84 g/mol. Its IUPAC name is 1,3-benzodioxole-5-carbaldehyde;methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl 2,2,2-trifluoroacetate;molecular chlorine.

Molecular Properties

Compound Name1,3-benzodioxole-5-carbaldehyde;methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl 2,2,2-trifluoroacetate;molecular chlorine
PubChem CID158639423
Molecular FormulaC51H45Cl2F3N4O13
Molecular Weight1049.84 g/mol
Exact Mass1048.23
IUPAC Name1,3-benzodioxole-5-carbaldehyde;methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl 2,2,2-trifluoroacetate;molecular chlorine
SMILESCOC(=O)C(F)(F)F.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.ClCl.O=Cc1ccc2c(c1)OCO2
InChIInChI=1S/2C20H18N2O4.C8H6O3.C3H3F3O2.Cl2/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;9-4-6-1-2-7-8(3-6)11-5-10-7;1-8-2(7)3(4,5)6;1-2/h2*2-8,15,18,21-22H,9-10H2,1H3;1-4H,5H2;1H3;/t15-,18+;15-,18-;;;/m00.../s1
InChIKeyIAELNYDFJLJJCV-YNNRIDJUSA-N
XLogP8.68
TPSA206.99 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.84
LogP ≤ 58.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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'}

Analyze 1,3-benzodioxole-5-carbaldehyde;methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl 2,2,2-trifluoroacetate;molecular chlorine with MolForge

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Related Compounds

1-Benzo[1,3]dioxol-5-yl-2-[5-(3-trifluoromethyl-phenyl)-furan-2-ylmethyl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 44378015
Bisprehomotadalafil
CID 112500547
methyl 1-(1,3-benzodioxol-5-yl)-4-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 19358892
methyl 1-(1,3-benzodioxol-5-yl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 22677811
methyl 1-(1,3-benzodioxol-5-yl)-7-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 53237232
1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 57205569
methyl (1R,3R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 69110031
methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-7-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 71103083
methyl (1S,3S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 90781158
methyl (1R,3R)-1-(2-fluoro-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 140129135
(10R)-10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide;(10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide;ethyl (10R)-10-(1,3-benzodioxol-5-yl)-1-ethyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxylate
CID 159276505
1-(1,3-benzodioxol-5-yl)-N-(2-piperidin-2-yl-1H-indol-5-yl)cyclopropane-1-carboxamide;tert-butyl 2-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
CID 160291944

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole-5-carbaldehyde;methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl 2,2,2-trifluoroacetate;molecular chlorine?
The IUPAC name of 1,3-benzodioxole-5-carbaldehyde;methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl 2,2,2-trifluoroacetate;molecular chlorine (CID 158639423) is 1,3-benzodioxole-5-carbaldehyde;methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl 2,2,2-trifluoroacetate;molecular chlorine.
What is the SMILES notation for 1,3-benzodioxole-5-carbaldehyde;methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl 2,2,2-trifluoroacetate;molecular chlorine?
The canonical SMILES for 1,3-benzodioxole-5-carbaldehyde;methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl 2,2,2-trifluoroacetate;molecular chlorine is COC(=O)C(F)(F)F.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.ClCl.O=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole-5-carbaldehyde;methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl 2,2,2-trifluoroacetate;molecular chlorine?
The InChIKey is IAELNYDFJLJJCV-YNNRIDJUSA-N. The full InChI is InChI=1S/2C20H18N2O4.C8H6O3.C3H3F3O2.Cl2/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;9-4-6-1-2-7-8(3-6)11-5-10-7;1-8-2(7)3(4,5)6;1-2/h2*2-8,15,18,21-22H,9-10H2,1H3;1-4H,5H2;1H3;/t15-,18+;15-,18-;;;/m00.../s1.
What are the key properties of 1,3-benzodioxole-5-carbaldehyde;methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl 2,2,2-trifluoroacetate;molecular chlorine?
1,3-benzodioxole-5-carbaldehyde;methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl 2,2,2-trifluoroacetate;molecular chlorine has a molecular weight of 1049.84 g/mol, XLogP of 8.68, 5 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole-5-carbaldehyde;methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl 2,2,2-trifluoroacetate;molecular chlorine is sourced from PubChem (CID 158639423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).