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

C60H56N6O13 — CID 157218889

IUPAC1,3-benzodioxole-5-carbaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=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.O=Cc1ccc2c(c1)OCO2
InChIInChI=1S/2C20H18N2O4.C12H14N2O2.C8H6O3/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/h2*2-8,15,18,21-22H,9-10H2,1H3;2-5,7,10,14H,6,13H2,1H3;1-4H,5H2/t15-,18+;15-,18-;10-;/m111./s1
InChIKeyASTATWVNPZQNJO-DHJBJMIOSA-N
MW1069.14 g/mol
LogP7.79
Rot. Bonds8

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

1,3-benzodioxole-5-carbaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 157218889) has the molecular formula C60H56N6O13 and a molecular weight of 1069.14 g/mol. Its IUPAC name is 1,3-benzodioxole-5-carbaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxole-5-carbaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID157218889
Molecular FormulaC60H56N6O13
Molecular Weight1069.14 g/mol
Exact Mass1068.39
IUPAC Name1,3-benzodioxole-5-carbaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=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.O=Cc1ccc2c(c1)OCO2
InChIInChI=1S/2C20H18N2O4.C12H14N2O2.C8H6O3/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/h2*2-8,15,18,21-22H,9-10H2,1H3;2-5,7,10,14H,6,13H2,1H3;1-4H,5H2/t15-,18+;15-,18-;10-;/m111./s1
InChIKeyASTATWVNPZQNJO-DHJBJMIOSA-N
XLogP7.79
TPSA248.80 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001069.14
LogP ≤ 57.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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 (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

methyl (2R)-2-(1,3-benzodioxole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 2408827
1-(1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-9H-beta-carboline-3-carboxamide
CID 5582561
(S)-6-Amino-2-[(S)-2-{[1-(benzo[1,3]dioxole-5-carbonyl)-piperidine-3-carbonyl]-amino}-3-(1H-indol-3-yl)-butyrylamino]-hexanoic acid tert-butyl ester
CID 44354852
(2R,5S,8R)-2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 53236559
benzyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[1-(4-hydroxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate
CID 136229212
benzyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[1-(4-hydroxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoate
CID 136229220
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[1-(4-hydroxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate
CID 136229222
(2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 162652709
(5S,8R)-2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 168294317
Bisprehomotadalafil
CID 112500547
(2S)-2-[[4-[[(2S)-2-[[4-[10-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 163202210
1,3-benzodioxole-4-carbaldehyde;1-(1,3-benzodioxol-4-yl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde
CID 157862475

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole-5-carbaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 1,3-benzodioxole-5-carbaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 157218889) is 1,3-benzodioxole-5-carbaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 1,3-benzodioxole-5-carbaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 1,3-benzodioxole-5-carbaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is 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.O=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole-5-carbaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is ASTATWVNPZQNJO-DHJBJMIOSA-N. The full InChI is InChI=1S/2C20H18N2O4.C12H14N2O2.C8H6O3/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/h2*2-8,15,18,21-22H,9-10H2,1H3;2-5,7,10,14H,6,13H2,1H3;1-4H,5H2/t15-,18+;15-,18-;10-;/m111./s1.
What are the key properties of 1,3-benzodioxole-5-carbaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
1,3-benzodioxole-5-carbaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 1069.14 g/mol, XLogP of 7.79, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole-5-carbaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 157218889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).