(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methane;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(4-methylmorpholine);thionyl dichloride

C86H112Cl2N10O15S — CID 158998120

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methane;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(4-methylmorpholine);thionyl dichloride
SMILESC.C.C.C.C.CN1CCOCC1.CN1CCOCC1.COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(c2ccc(OC)cc2)N1.COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(OC)cc2)n1.COc1ccc(C=O)cc1.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=S(Cl)Cl
InChIInChI=1S/C20H20N2O3.C20H16N2O3.C12H14N2O2.C11H12N2O2.C8H8O2.2C5H11NO.5CH4.Cl2OS/c2*1-24-13-9-7-12(8-10-13)18-19-15(11-17(22-18)20(23)25-2)14-5-3-4-6-16(14)21-19;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-10-8-4-2-7(6-9)3-5-8;2*1-6-2-4-7-5-3-6;;;;;;1-4(2)3/h3-10,17-18,21-22H,11H2,1-2H3;3-11,21H,1-2H3;2-5,7,10,14H,6,13H2,1H3;1-4,6,9,13H,5,12H2,(H,14,15);2-6H,1H3;2*2-5H2,1H3;5*1H4;/t17-,18?;;10-;9-;;;;;;;;;/m0.00........./s1
InChIKeyJQZRBIMJYROPBO-JKMUCJAASA-N
MW1628.87 g/mol
LogP15.09
Rot. Bonds14

About (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methane;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(4-methylmorpholine);thionyl dichloride

(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methane;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(4-methylmorpholine);thionyl dichloride (PubChem CID 158998120) has the molecular formula C86H112Cl2N10O15S and a molecular weight of 1628.87 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methane;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(4-methylmorpholine);thionyl dichloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methane;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(4-methylmorpholine);thionyl dichloride
PubChem CID158998120
Molecular FormulaC86H112Cl2N10O15S
Molecular Weight1628.87 g/mol
Exact Mass1626.74
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methane;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(4-methylmorpholine);thionyl dichloride
SMILESC.C.C.C.C.CN1CCOCC1.CN1CCOCC1.COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(c2ccc(OC)cc2)N1.COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(OC)cc2)n1.COc1ccc(C=O)cc1.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=S(Cl)Cl
InChIInChI=1S/C20H20N2O3.C20H16N2O3.C12H14N2O2.C11H12N2O2.C8H8O2.2C5H11NO.5CH4.Cl2OS/c2*1-24-13-9-7-12(8-10-13)18-19-15(11-17(22-18)20(23)25-2)14-5-3-4-6-16(14)21-19;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-10-8-4-2-7(6-9)3-5-8;2*1-6-2-4-7-5-3-6;;;;;;1-4(2)3/h3-10,17-18,21-22H,11H2,1-2H3;3-11,21H,1-2H3;2-5,7,10,14H,6,13H2,1H3;1-4,6,9,13H,5,12H2,(H,14,15);2-6H,1H3;2*2-5H2,1H3;5*1H4;/t17-,18?;;10-;9-;;;;;;;;;/m0.00........./s1
InChIKeyJQZRBIMJYROPBO-JKMUCJAASA-N
XLogP15.09
TPSA343.09 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001628.87
LogP ≤ 515.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

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'}

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Related Compounds

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
(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-5-carbaldehyde;methane;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;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 160452309
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
Bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium;9-methylpyrido[3,4-b]indole-3-carboxylic acid
CID 91867925
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);iridium;9-propylpyrido[3,4-b]indole-3-carboxylic acid
CID 136065371
benzyl (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)propanoate
CID 136229202
2-benzyl-1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indol-2-ium;2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) benzoate;2-[(1-methyl-9H-pyrido[3,4-b]indol-7-yl)oxy]ethanol;dibromide
CID 157130235
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
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 (1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 157218890
N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-4-(6-methoxy-3-pyridinyl)-1H-indole-2-carboxamide;4-(4-methoxyphenyl)-1H-indole-2-carboxylic acid
CID 157468283

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methane;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(4-methylmorpholine);thionyl dichloride?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methane;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(4-methylmorpholine);thionyl dichloride (CID 158998120) is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methane;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(4-methylmorpholine);thionyl dichloride.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methane;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(4-methylmorpholine);thionyl dichloride?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methane;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(4-methylmorpholine);thionyl dichloride is C.C.C.C.C.CN1CCOCC1.CN1CCOCC1.COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(c2ccc(OC)cc2)N1.COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(OC)cc2)n1.COc1ccc(C=O)cc1.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=S(Cl)Cl.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methane;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(4-methylmorpholine);thionyl dichloride?
The InChIKey is JQZRBIMJYROPBO-JKMUCJAASA-N. The full InChI is InChI=1S/C20H20N2O3.C20H16N2O3.C12H14N2O2.C11H12N2O2.C8H8O2.2C5H11NO.5CH4.Cl2OS/c2*1-24-13-9-7-12(8-10-13)18-19-15(11-17(22-18)20(23)25-2)14-5-3-4-6-16(14)21-19;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-10-8-4-2-7(6-9)3-5-8;2*1-6-2-4-7-5-3-6;;;;;;1-4(2)3/h3-10,17-18,21-22H,11H2,1-2H3;3-11,21H,1-2H3;2-5,7,10,14H,6,13H2,1H3;1-4,6,9,13H,5,12H2,(H,14,15);2-6H,1H3;2*2-5H2,1H3;5*1H4;/t17-,18?;;10-;9-;;;;;;;;;/m0.00........./s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methane;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(4-methylmorpholine);thionyl dichloride?
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methane;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(4-methylmorpholine);thionyl dichloride has a molecular weight of 1628.87 g/mol, XLogP of 15.09, 14 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methane;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(4-methylmorpholine);thionyl dichloride is sourced from PubChem (CID 158998120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).