1-[(1S,3S)-3-butyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one;5-[4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-3-methyl-1,2,4-oxadiazole;4-formylbenzoic acid;N'-hydroxyethanimidamide;(2S)-1-(1H-indol-3-yl)hexan-2-amine;4-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde;3-trimethylsilylprop-2-ynoic acid;3-trimethylsilylprop-2-ynoyl chloride

C100H119ClN14O12Si3 — CID 172984358

IUPAC1-[(1S,3S)-3-butyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one;5-[4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-3-methyl-1,2,4-oxadiazole;4-formylbenzoic acid;N'-hydroxyethanimidamide;(2S)-1-(1H-indol-3-yl)hexan-2-amine;4-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde;3-trimethylsilylprop-2-ynoic acid;3-trimethylsilylprop-2-ynoyl chloride
SMILESC/C(N)=N\O.CCCC[C@H](N)Cc1c[nH]c2ccccc12.CCCC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(-c3nc(C)no3)cc2)N1.CCCC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(-c3nc(C)no3)cc2)N1C(=O)C#C[Si](C)(C)C.C[Si](C)(C)C#CC(=O)Cl.C[Si](C)(C)C#CC(=O)O.Cc1noc(-c2ccc(C=O)cc2)n1.O=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C30H34N4O2Si.C24H26N4O.C14H20N2.C10H8N2O2.C8H6O3.C6H9ClOSi.C6H10O2Si.C2H6N2O/c1-6-7-10-23-19-25-24-11-8-9-12-26(24)32-28(25)29(34(23)27(35)17-18-37(3,4)5)21-13-15-22(16-14-21)30-31-20(2)33-36-30;1-3-4-7-18-14-20-19-8-5-6-9-21(19)27-23(20)22(26-18)16-10-12-17(13-11-16)24-25-15(2)28-29-24;1-2-3-6-12(15)9-11-10-16-14-8-5-4-7-13(11)14;1-7-11-10(14-12-7)9-4-2-8(6-13)3-5-9;9-5-6-1-3-7(4-2-6)8(10)11;2*1-9(2,3)5-4-6(7)8;1-2(3)4-5/h8-9,11-16,23,29,32H,6-7,10,19H2,1-5H3;5-6,8-13,18,22,26-27H,3-4,7,14H2,1-2H3;4-5,7-8,10,12,16H,2-3,6,9,15H2,1H3;2-6H,1H3;1-5H,(H,10,11);1-3H3;1-3H3,(H,7,8);5H,1H3,(H2,3,4)/t23-,29-;18-,22-;12-;;;;;/m000...../s1
InChIKeyDQWDJWLPJNEWSP-FKFZBADPSA-N
MW1828.85 g/mol
LogP20.38
Rot. Bonds19

About 1-[(1S,3S)-3-butyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one;5-[4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-3-methyl-1,2,4-oxadiazole;4-formylbenzoic acid;N'-hydroxyethanimidamide;(2S)-1-(1H-indol-3-yl)hexan-2-amine;4-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde;3-trimethylsilylprop-2-ynoic acid;3-trimethylsilylprop-2-ynoyl chloride

1-[(1S,3S)-3-butyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one;5-[4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-3-methyl-1,2,4-oxadiazole;4-formylbenzoic acid;N'-hydroxyethanimidamide;(2S)-1-(1H-indol-3-yl)hexan-2-amine;4-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde;3-trimethylsilylprop-2-ynoic acid;3-trimethylsilylprop-2-ynoyl chloride (PubChem CID 172984358) has the molecular formula C100H119ClN14O12Si3 and a molecular weight of 1828.85 g/mol. Its IUPAC name is 1-[(1S,3S)-3-butyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one;5-[4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-3-methyl-1,2,4-oxadiazole;4-formylbenzoic acid;N'-hydroxyethanimidamide;(2S)-1-(1H-indol-3-yl)hexan-2-amine;4-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde;3-trimethylsilylprop-2-ynoic acid;3-trimethylsilylprop-2-ynoyl chloride.

Molecular Properties

Compound Name1-[(1S,3S)-3-butyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one;5-[4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-3-methyl-1,2,4-oxadiazole;4-formylbenzoic acid;N'-hydroxyethanimidamide;(2S)-1-(1H-indol-3-yl)hexan-2-amine;4-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde;3-trimethylsilylprop-2-ynoic acid;3-trimethylsilylprop-2-ynoyl chloride
PubChem CID172984358
Molecular FormulaC100H119ClN14O12Si3
Molecular Weight1828.85 g/mol
Exact Mass1826.81
IUPAC Name1-[(1S,3S)-3-butyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one;5-[4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-3-methyl-1,2,4-oxadiazole;4-formylbenzoic acid;N'-hydroxyethanimidamide;(2S)-1-(1H-indol-3-yl)hexan-2-amine;4-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde;3-trimethylsilylprop-2-ynoic acid;3-trimethylsilylprop-2-ynoyl chloride
SMILESC/C(N)=N\O.CCCC[C@H](N)Cc1c[nH]c2ccccc12.CCCC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(-c3nc(C)no3)cc2)N1.CCCC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(-c3nc(C)no3)cc2)N1C(=O)C#C[Si](C)(C)C.C[Si](C)(C)C#CC(=O)Cl.C[Si](C)(C)C#CC(=O)O.Cc1noc(-c2ccc(C=O)cc2)n1.O=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C30H34N4O2Si.C24H26N4O.C14H20N2.C10H8N2O2.C8H6O3.C6H9ClOSi.C6H10O2Si.C2H6N2O/c1-6-7-10-23-19-25-24-11-8-9-12-26(24)32-28(25)29(34(23)27(35)17-18-37(3,4)5)21-13-15-22(16-14-21)30-31-20(2)33-36-30;1-3-4-7-18-14-20-19-8-5-6-9-21(19)27-23(20)22(26-18)16-10-12-17(13-11-16)24-25-15(2)28-29-24;1-2-3-6-12(15)9-11-10-16-14-8-5-4-7-13(11)14;1-7-11-10(14-12-7)9-4-2-8(6-13)3-5-9;9-5-6-1-3-7(4-2-6)8(10)11;2*1-9(2,3)5-4-6(7)8;1-2(3)4-5/h8-9,11-16,23,29,32H,6-7,10,19H2,1-5H3;5-6,8-13,18,22,26-27H,3-4,7,14H2,1-2H3;4-5,7-8,10,12,16H,2-3,6,9,15H2,1H3;2-6H,1H3;1-5H,(H,10,11);1-3H3;1-3H3,(H,7,8);5H,1H3,(H2,3,4)/t23-,29-;18-,22-;12-;;;;;/m000...../s1
InChIKeyDQWDJWLPJNEWSP-FKFZBADPSA-N
XLogP20.38
TPSA406.91 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001828.85
LogP ≤ 520.38
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[(1S,3S)-3-butyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one;5-[4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-3-methyl-1,2,4-oxadiazole;4-formylbenzoic acid;N'-hydroxyethanimidamide;(2S)-1-(1H-indol-3-yl)hexan-2-amine;4-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde;3-trimethylsilylprop-2-ynoic acid;3-trimethylsilylprop-2-ynoyl chloride with MolForge

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Related Compounds

2-chloroacetyl chloride;bis(1-[4-[(1R,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-pyridin-2-ylethanone);1-[4-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-pyridin-2-ylethanone;4-formylbenzoic acid;(2S)-1-(1H-indol-3-yl)propan-2-amine;1-[4-[(1R,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-2-pyridin-2-ylethanone;pyridin-2-amine;4-(2-pyridin-2-ylacetyl)benzaldehyde
CID 158121181

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-butyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one;5-[4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-3-methyl-1,2,4-oxadiazole;4-formylbenzoic acid;N'-hydroxyethanimidamide;(2S)-1-(1H-indol-3-yl)hexan-2-amine;4-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde;3-trimethylsilylprop-2-ynoic acid;3-trimethylsilylprop-2-ynoyl chloride?
The IUPAC name of 1-[(1S,3S)-3-butyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one;5-[4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-3-methyl-1,2,4-oxadiazole;4-formylbenzoic acid;N'-hydroxyethanimidamide;(2S)-1-(1H-indol-3-yl)hexan-2-amine;4-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde;3-trimethylsilylprop-2-ynoic acid;3-trimethylsilylprop-2-ynoyl chloride (CID 172984358) is 1-[(1S,3S)-3-butyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one;5-[4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-3-methyl-1,2,4-oxadiazole;4-formylbenzoic acid;N'-hydroxyethanimidamide;(2S)-1-(1H-indol-3-yl)hexan-2-amine;4-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde;3-trimethylsilylprop-2-ynoic acid;3-trimethylsilylprop-2-ynoyl chloride.
What is the SMILES notation for 1-[(1S,3S)-3-butyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one;5-[4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-3-methyl-1,2,4-oxadiazole;4-formylbenzoic acid;N'-hydroxyethanimidamide;(2S)-1-(1H-indol-3-yl)hexan-2-amine;4-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde;3-trimethylsilylprop-2-ynoic acid;3-trimethylsilylprop-2-ynoyl chloride?
The canonical SMILES for 1-[(1S,3S)-3-butyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one;5-[4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-3-methyl-1,2,4-oxadiazole;4-formylbenzoic acid;N'-hydroxyethanimidamide;(2S)-1-(1H-indol-3-yl)hexan-2-amine;4-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde;3-trimethylsilylprop-2-ynoic acid;3-trimethylsilylprop-2-ynoyl chloride is C/C(N)=N\O.CCCC[C@H](N)Cc1c[nH]c2ccccc12.CCCC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(-c3nc(C)no3)cc2)N1.CCCC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(-c3nc(C)no3)cc2)N1C(=O)C#C[Si](C)(C)C.C[Si](C)(C)C#CC(=O)Cl.C[Si](C)(C)C#CC(=O)O.Cc1noc(-c2ccc(C=O)cc2)n1.O=Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 1-[(1S,3S)-3-butyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one;5-[4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-3-methyl-1,2,4-oxadiazole;4-formylbenzoic acid;N'-hydroxyethanimidamide;(2S)-1-(1H-indol-3-yl)hexan-2-amine;4-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde;3-trimethylsilylprop-2-ynoic acid;3-trimethylsilylprop-2-ynoyl chloride?
The InChIKey is DQWDJWLPJNEWSP-FKFZBADPSA-N. The full InChI is InChI=1S/C30H34N4O2Si.C24H26N4O.C14H20N2.C10H8N2O2.C8H6O3.C6H9ClOSi.C6H10O2Si.C2H6N2O/c1-6-7-10-23-19-25-24-11-8-9-12-26(24)32-28(25)29(34(23)27(35)17-18-37(3,4)5)21-13-15-22(16-14-21)30-31-20(2)33-36-30;1-3-4-7-18-14-20-19-8-5-6-9-21(19)27-23(20)22(26-18)16-10-12-17(13-11-16)24-25-15(2)28-29-24;1-2-3-6-12(15)9-11-10-16-14-8-5-4-7-13(11)14;1-7-11-10(14-12-7)9-4-2-8(6-13)3-5-9;9-5-6-1-3-7(4-2-6)8(10)11;2*1-9(2,3)5-4-6(7)8;1-2(3)4-5/h8-9,11-16,23,29,32H,6-7,10,19H2,1-5H3;5-6,8-13,18,22,26-27H,3-4,7,14H2,1-2H3;4-5,7-8,10,12,16H,2-3,6,9,15H2,1H3;2-6H,1H3;1-5H,(H,10,11);1-3H3;1-3H3,(H,7,8);5H,1H3,(H2,3,4)/t23-,29-;18-,22-;12-;;;;;/m000...../s1.
What are the key properties of 1-[(1S,3S)-3-butyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one;5-[4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-3-methyl-1,2,4-oxadiazole;4-formylbenzoic acid;N'-hydroxyethanimidamide;(2S)-1-(1H-indol-3-yl)hexan-2-amine;4-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde;3-trimethylsilylprop-2-ynoic acid;3-trimethylsilylprop-2-ynoyl chloride?
1-[(1S,3S)-3-butyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one;5-[4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-3-methyl-1,2,4-oxadiazole;4-formylbenzoic acid;N'-hydroxyethanimidamide;(2S)-1-(1H-indol-3-yl)hexan-2-amine;4-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde;3-trimethylsilylprop-2-ynoic acid;3-trimethylsilylprop-2-ynoyl chloride has a molecular weight of 1828.85 g/mol, XLogP of 20.38, 19 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-3-butyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one;5-[4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-3-methyl-1,2,4-oxadiazole;4-formylbenzoic acid;N'-hydroxyethanimidamide;(2S)-1-(1H-indol-3-yl)hexan-2-amine;4-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde;3-trimethylsilylprop-2-ynoic acid;3-trimethylsilylprop-2-ynoyl chloride is sourced from PubChem (CID 172984358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).