methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2-propanoyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate;bis(methyl (1S,3R)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);methyl (1S,3R)-2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C90H90N8O14 — CID 159368501

IUPACmethyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2-propanoyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate;bis(methyl (1S,3R)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);methyl (1S,3R)-2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCCC(=O)C1[C@@H](c2ccc(C(=O)OC)cc2)c2[nH]c3ccccc3c2C[C@@H]1C(=O)OC.CCC(=O)N1[C@@H](c2ccccc2)c2[nH]c3ccccc3c2C[C@@H]1C(=O)OC.CCC(=O)N1[C@@H](c2ccccc2)c2[nH]c3ccccc3c2C[C@@H]1C(=O)OC.CCC(=O)N1[C@@H](c2ccncc2)c2[nH]c3ccccc3c2C[C@@H]1C(=O)OC
InChIInChI=1S/C25H25NO5.2C22H22N2O3.C21H21N3O3/c1-4-20(27)22-18(25(29)31-3)13-17-16-7-5-6-8-19(16)26-23(17)21(22)14-9-11-15(12-10-14)24(28)30-2;2*1-3-19(25)24-18(22(26)27-2)13-16-15-11-7-8-12-17(15)23-20(16)21(24)14-9-5-4-6-10-14;1-3-18(25)24-17(21(26)27-2)12-15-14-6-4-5-7-16(14)23-19(15)20(24)13-8-10-22-11-9-13/h5-12,18,21-22,26H,4,13H2,1-3H3;2*4-12,18,21,23H,3,13H2,1-2H3;4-11,17,20,23H,3,12H2,1-2H3/t18-,21+,22?;2*18-,21+;17-,20+/m0111/s1
InChIKeyLJKXISZGXJDUQG-QVQDEFHBSA-N
MW1507.75 g/mol
LogP14.20
Rot. Bonds14

About methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2-propanoyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate;bis(methyl (1S,3R)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);methyl (1S,3R)-2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2-propanoyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate;bis(methyl (1S,3R)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);methyl (1S,3R)-2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 159368501) has the molecular formula C90H90N8O14 and a molecular weight of 1507.75 g/mol. Its IUPAC name is methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2-propanoyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate;bis(methyl (1S,3R)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);methyl (1S,3R)-2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2-propanoyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate;bis(methyl (1S,3R)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);methyl (1S,3R)-2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID159368501
Molecular FormulaC90H90N8O14
Molecular Weight1507.75 g/mol
Exact Mass1506.66
IUPAC Namemethyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2-propanoyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate;bis(methyl (1S,3R)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);methyl (1S,3R)-2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCCC(=O)C1[C@@H](c2ccc(C(=O)OC)cc2)c2[nH]c3ccccc3c2C[C@@H]1C(=O)OC.CCC(=O)N1[C@@H](c2ccccc2)c2[nH]c3ccccc3c2C[C@@H]1C(=O)OC.CCC(=O)N1[C@@H](c2ccccc2)c2[nH]c3ccccc3c2C[C@@H]1C(=O)OC.CCC(=O)N1[C@@H](c2ccncc2)c2[nH]c3ccccc3c2C[C@@H]1C(=O)OC
InChIInChI=1S/C25H25NO5.2C22H22N2O3.C21H21N3O3/c1-4-20(27)22-18(25(29)31-3)13-17-16-7-5-6-8-19(16)26-23(17)21(22)14-9-11-15(12-10-14)24(28)30-2;2*1-3-19(25)24-18(22(26)27-2)13-16-15-11-7-8-12-17(15)23-20(16)21(24)14-9-5-4-6-10-14;1-3-18(25)24-17(21(26)27-2)12-15-14-6-4-5-7-16(14)23-19(15)20(24)13-8-10-22-11-9-13/h5-12,18,21-22,26H,4,13H2,1-3H3;2*4-12,18,21,23H,3,13H2,1-2H3;4-11,17,20,23H,3,12H2,1-2H3/t18-,21+,22?;2*18-,21+;17-,20+/m0111/s1
InChIKeyLJKXISZGXJDUQG-QVQDEFHBSA-N
XLogP14.20
TPSA285.55 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001507.75
LogP ≤ 514.20
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'}

Analyze methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2-propanoyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate;bis(methyl (1S,3R)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);methyl (1S,3R)-2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

methyl (2S)-3-(1H-indol-3-yl)-2-[[1-[2-[1-[[4-[[3-[2-[(2S)-2-[[(1S)-1-(1H-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 129905483
tris[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate
CID 87971057
tris[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate
CID 87971279
tris[4-[[(2R)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate
CID 91033188
6-tert-butyl-5-ethyl-1H-indole;(6-tert-butyl-1H-indol-5-yl)-piperidin-1-ylmethanone;6-tert-butyl-N-(2-methylpropyl)-1H-indole-5-carboxamide;6-tert-butyl-5-(trifluoromethyl)-1H-indole;5,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-5-carboxylate
CID 158131649
ethyl 2-aminoacetate;ethyl 2-(1H-indole-5-carbonylamino)acetate;2-(1H-indole-5-carbonylamino)acetic acid;1H-indole-5-carboxylic acid;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-1H-indole-5-carboxamide;piperazin-1-yl-[2-(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 158264635
methyl 3-(1H-indol-3-yl)-2-[[2-[1-[[4-[[3-[2-[[1-(1H-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]amino]-2-oxo-acetyl]indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-oxo-acetyl]amino]propanoate
CID 129905651
benzyl 5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate
CID 21460620
benzyl (2R,5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate
CID 22880637
H-Aib-DL-Trp-bAla(2R-Bn)-morpholide.H-Aib-DL-Trp-bAla(2-Bn)-OMe.H-Aib-DL-Trp-D-2Nal-OEt.pivaloyl-DL-Trp-bAla(2-Bn)-OBn
CID 53670705
dibenzyl 5-[[(2S)-2-[[6-[1-azabicyclo[2.2.2]octan-3-yl(methyl)carbamoyl]-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 57083502
methyl 6-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate
CID 58286409

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2-propanoyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate;bis(methyl (1S,3R)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);methyl (1S,3R)-2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2-propanoyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate;bis(methyl (1S,3R)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);methyl (1S,3R)-2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 159368501) is methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2-propanoyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate;bis(methyl (1S,3R)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);methyl (1S,3R)-2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2-propanoyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate;bis(methyl (1S,3R)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);methyl (1S,3R)-2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2-propanoyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate;bis(methyl (1S,3R)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);methyl (1S,3R)-2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is CCC(=O)C1[C@@H](c2ccc(C(=O)OC)cc2)c2[nH]c3ccccc3c2C[C@@H]1C(=O)OC.CCC(=O)N1[C@@H](c2ccccc2)c2[nH]c3ccccc3c2C[C@@H]1C(=O)OC.CCC(=O)N1[C@@H](c2ccccc2)c2[nH]c3ccccc3c2C[C@@H]1C(=O)OC.CCC(=O)N1[C@@H](c2ccncc2)c2[nH]c3ccccc3c2C[C@@H]1C(=O)OC.
What is the InChIKey of methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2-propanoyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate;bis(methyl (1S,3R)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);methyl (1S,3R)-2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is LJKXISZGXJDUQG-QVQDEFHBSA-N. The full InChI is InChI=1S/C25H25NO5.2C22H22N2O3.C21H21N3O3/c1-4-20(27)22-18(25(29)31-3)13-17-16-7-5-6-8-19(16)26-23(17)21(22)14-9-11-15(12-10-14)24(28)30-2;2*1-3-19(25)24-18(22(26)27-2)13-16-15-11-7-8-12-17(15)23-20(16)21(24)14-9-5-4-6-10-14;1-3-18(25)24-17(21(26)27-2)12-15-14-6-4-5-7-16(14)23-19(15)20(24)13-8-10-22-11-9-13/h5-12,18,21-22,26H,4,13H2,1-3H3;2*4-12,18,21,23H,3,13H2,1-2H3;4-11,17,20,23H,3,12H2,1-2H3/t18-,21+,22?;2*18-,21+;17-,20+/m0111/s1.
What are the key properties of methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2-propanoyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate;bis(methyl (1S,3R)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);methyl (1S,3R)-2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2-propanoyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate;bis(methyl (1S,3R)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);methyl (1S,3R)-2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 1507.75 g/mol, XLogP of 14.20, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2-propanoyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate;bis(methyl (1S,3R)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);methyl (1S,3R)-2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 159368501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).