tert-butyl 5-(hydroxymethyl)-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate;carbon dioxide;1-[5-(hydroxymethyl)-1H-indol-3-yl]-2-pyridin-3-ylethanone;1H-indol-5-ylmethanol;3-[(E)-2-(6-methoxy-3H-inden-1-yl)but-1-en-3-ynyl]pyridine;5-methoxy-3-[(E)-1-pyridin-3-ylbut-1-en-3-yn-2-yl]-1H-indole;3-methylpyridine;chloride

C90H81ClN9O11- — CID 160561763

IUPACtert-butyl 5-(hydroxymethyl)-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate;carbon dioxide;1-[5-(hydroxymethyl)-1H-indol-3-yl]-2-pyridin-3-ylethanone;1H-indol-5-ylmethanol;3-[(E)-2-(6-methoxy-3H-inden-1-yl)but-1-en-3-ynyl]pyridine;5-methoxy-3-[(E)-1-pyridin-3-ylbut-1-en-3-yn-2-yl]-1H-indole;3-methylpyridine;chloride
SMILESC#C/C(=C\c1cccnc1)C1=CCc2ccc(OC)cc21.C#C/C(=C\c1cccnc1)c1c[nH]c2ccc(OC)cc12.CC(C)(C)OC(=O)n1cc(C(=O)Cc2cccnc2)c2cc(CO)ccc21.Cc1cccnc1.O=C(Cc1cccnc1)c1c[nH]c2ccc(CO)cc12.O=C=O.OCc1ccc2[nH]ccc2c1.[Cl-]
InChIInChI=1S/C21H22N2O4.C19H15NO.C18H14N2O.C16H14N2O2.C9H9NO.C6H7N.CO2.ClH/c1-21(2,3)27-20(26)23-12-17(16-9-15(13-24)6-7-18(16)23)19(25)10-14-5-4-8-22-11-14;1-3-15(11-14-5-4-10-20-13-14)18-9-7-16-6-8-17(21-2)12-19(16)18;1-3-14(9-13-5-4-8-19-11-13)17-12-20-18-7-6-15(21-2)10-16(17)18;19-10-12-3-4-15-13(6-12)14(9-18-15)16(20)7-11-2-1-5-17-8-11;11-6-7-1-2-9-8(5-7)3-4-10-9;1-6-3-2-4-7-5-6;2-1-3;/h4-9,11-12,24H,10,13H2,1-3H3;1,4-6,8-13H,7H2,2H3;1,4-12,20H,2H3;1-6,8-9,18-19H,7,10H2;1-5,10-11H,6H2;2-5H,1H3;;1H/p-1/b;15-11+;14-9+;;;;;
InChIKeyDEKQRDTWWDCWSR-FTXGGPIISA-M
MW1500.14 g/mol
LogP13.18
Rot. Bonds15

About tert-butyl 5-(hydroxymethyl)-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate;carbon dioxide;1-[5-(hydroxymethyl)-1H-indol-3-yl]-2-pyridin-3-ylethanone;1H-indol-5-ylmethanol;3-[(E)-2-(6-methoxy-3H-inden-1-yl)but-1-en-3-ynyl]pyridine;5-methoxy-3-[(E)-1-pyridin-3-ylbut-1-en-3-yn-2-yl]-1H-indole;3-methylpyridine;chloride

tert-butyl 5-(hydroxymethyl)-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate;carbon dioxide;1-[5-(hydroxymethyl)-1H-indol-3-yl]-2-pyridin-3-ylethanone;1H-indol-5-ylmethanol;3-[(E)-2-(6-methoxy-3H-inden-1-yl)but-1-en-3-ynyl]pyridine;5-methoxy-3-[(E)-1-pyridin-3-ylbut-1-en-3-yn-2-yl]-1H-indole;3-methylpyridine;chloride (PubChem CID 160561763) has the molecular formula C90H81ClN9O11- and a molecular weight of 1500.14 g/mol. Its IUPAC name is tert-butyl 5-(hydroxymethyl)-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate;carbon dioxide;1-[5-(hydroxymethyl)-1H-indol-3-yl]-2-pyridin-3-ylethanone;1H-indol-5-ylmethanol;3-[(E)-2-(6-methoxy-3H-inden-1-yl)but-1-en-3-ynyl]pyridine;5-methoxy-3-[(E)-1-pyridin-3-ylbut-1-en-3-yn-2-yl]-1H-indole;3-methylpyridine;chloride.

Molecular Properties

Compound Nametert-butyl 5-(hydroxymethyl)-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate;carbon dioxide;1-[5-(hydroxymethyl)-1H-indol-3-yl]-2-pyridin-3-ylethanone;1H-indol-5-ylmethanol;3-[(E)-2-(6-methoxy-3H-inden-1-yl)but-1-en-3-ynyl]pyridine;5-methoxy-3-[(E)-1-pyridin-3-ylbut-1-en-3-yn-2-yl]-1H-indole;3-methylpyridine;chloride
PubChem CID160561763
Molecular FormulaC90H81ClN9O11-
Molecular Weight1500.14 g/mol
Exact Mass1498.57
IUPAC Nametert-butyl 5-(hydroxymethyl)-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate;carbon dioxide;1-[5-(hydroxymethyl)-1H-indol-3-yl]-2-pyridin-3-ylethanone;1H-indol-5-ylmethanol;3-[(E)-2-(6-methoxy-3H-inden-1-yl)but-1-en-3-ynyl]pyridine;5-methoxy-3-[(E)-1-pyridin-3-ylbut-1-en-3-yn-2-yl]-1H-indole;3-methylpyridine;chloride
SMILESC#C/C(=C\c1cccnc1)C1=CCc2ccc(OC)cc21.C#C/C(=C\c1cccnc1)c1c[nH]c2ccc(OC)cc12.CC(C)(C)OC(=O)n1cc(C(=O)Cc2cccnc2)c2cc(CO)ccc21.Cc1cccnc1.O=C(Cc1cccnc1)c1c[nH]c2ccc(CO)cc12.O=C=O.OCc1ccc2[nH]ccc2c1.[Cl-]
InChIInChI=1S/C21H22N2O4.C19H15NO.C18H14N2O.C16H14N2O2.C9H9NO.C6H7N.CO2.ClH/c1-21(2,3)27-20(26)23-12-17(16-9-15(13-24)6-7-18(16)23)19(25)10-14-5-4-8-22-11-14;1-3-15(11-14-5-4-10-20-13-14)18-9-7-16-6-8-17(21-2)12-19(16)18;1-3-14(9-13-5-4-8-19-11-13)17-12-20-18-7-6-15(21-2)10-16(17)18;19-10-12-3-4-15-13(6-12)14(9-18-15)16(20)7-11-2-1-5-17-8-11;11-6-7-1-2-9-8(5-7)3-4-10-9;1-6-3-2-4-7-5-6;2-1-3;/h4-9,11-12,24H,10,13H2,1-3H3;1,4-6,8-13H,7H2,2H3;1,4-12,20H,2H3;1-6,8-9,18-19H,7,10H2;1-5,10-11H,6H2;2-5H,1H3;;1H/p-1/b;15-11+;14-9+;;;;;
InChIKeyDEKQRDTWWDCWSR-FTXGGPIISA-M
XLogP13.18
TPSA290.48 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001500.14
LogP ≤ 513.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 5-(hydroxymethyl)-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate;carbon dioxide;1-[5-(hydroxymethyl)-1H-indol-3-yl]-2-pyridin-3-ylethanone;1H-indol-5-ylmethanol;3-[(E)-2-(6-methoxy-3H-inden-1-yl)but-1-en-3-ynyl]pyridine;5-methoxy-3-[(E)-1-pyridin-3-ylbut-1-en-3-yn-2-yl]-1H-indole;3-methylpyridine;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(hydroxymethyl)-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate;carbon dioxide;1-[5-(hydroxymethyl)-1H-indol-3-yl]-2-pyridin-3-ylethanone;1H-indol-5-ylmethanol;3-[(E)-2-(6-methoxy-3H-inden-1-yl)but-1-en-3-ynyl]pyridine;5-methoxy-3-[(E)-1-pyridin-3-ylbut-1-en-3-yn-2-yl]-1H-indole;3-methylpyridine;chloride?
The IUPAC name of tert-butyl 5-(hydroxymethyl)-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate;carbon dioxide;1-[5-(hydroxymethyl)-1H-indol-3-yl]-2-pyridin-3-ylethanone;1H-indol-5-ylmethanol;3-[(E)-2-(6-methoxy-3H-inden-1-yl)but-1-en-3-ynyl]pyridine;5-methoxy-3-[(E)-1-pyridin-3-ylbut-1-en-3-yn-2-yl]-1H-indole;3-methylpyridine;chloride (CID 160561763) is tert-butyl 5-(hydroxymethyl)-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate;carbon dioxide;1-[5-(hydroxymethyl)-1H-indol-3-yl]-2-pyridin-3-ylethanone;1H-indol-5-ylmethanol;3-[(E)-2-(6-methoxy-3H-inden-1-yl)but-1-en-3-ynyl]pyridine;5-methoxy-3-[(E)-1-pyridin-3-ylbut-1-en-3-yn-2-yl]-1H-indole;3-methylpyridine;chloride.
What is the SMILES notation for tert-butyl 5-(hydroxymethyl)-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate;carbon dioxide;1-[5-(hydroxymethyl)-1H-indol-3-yl]-2-pyridin-3-ylethanone;1H-indol-5-ylmethanol;3-[(E)-2-(6-methoxy-3H-inden-1-yl)but-1-en-3-ynyl]pyridine;5-methoxy-3-[(E)-1-pyridin-3-ylbut-1-en-3-yn-2-yl]-1H-indole;3-methylpyridine;chloride?
The canonical SMILES for tert-butyl 5-(hydroxymethyl)-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate;carbon dioxide;1-[5-(hydroxymethyl)-1H-indol-3-yl]-2-pyridin-3-ylethanone;1H-indol-5-ylmethanol;3-[(E)-2-(6-methoxy-3H-inden-1-yl)but-1-en-3-ynyl]pyridine;5-methoxy-3-[(E)-1-pyridin-3-ylbut-1-en-3-yn-2-yl]-1H-indole;3-methylpyridine;chloride is C#C/C(=C\c1cccnc1)C1=CCc2ccc(OC)cc21.C#C/C(=C\c1cccnc1)c1c[nH]c2ccc(OC)cc12.CC(C)(C)OC(=O)n1cc(C(=O)Cc2cccnc2)c2cc(CO)ccc21.Cc1cccnc1.O=C(Cc1cccnc1)c1c[nH]c2ccc(CO)cc12.O=C=O.OCc1ccc2[nH]ccc2c1.[Cl-].
What is the InChIKey of tert-butyl 5-(hydroxymethyl)-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate;carbon dioxide;1-[5-(hydroxymethyl)-1H-indol-3-yl]-2-pyridin-3-ylethanone;1H-indol-5-ylmethanol;3-[(E)-2-(6-methoxy-3H-inden-1-yl)but-1-en-3-ynyl]pyridine;5-methoxy-3-[(E)-1-pyridin-3-ylbut-1-en-3-yn-2-yl]-1H-indole;3-methylpyridine;chloride?
The InChIKey is DEKQRDTWWDCWSR-FTXGGPIISA-M. The full InChI is InChI=1S/C21H22N2O4.C19H15NO.C18H14N2O.C16H14N2O2.C9H9NO.C6H7N.CO2.ClH/c1-21(2,3)27-20(26)23-12-17(16-9-15(13-24)6-7-18(16)23)19(25)10-14-5-4-8-22-11-14;1-3-15(11-14-5-4-10-20-13-14)18-9-7-16-6-8-17(21-2)12-19(16)18;1-3-14(9-13-5-4-8-19-11-13)17-12-20-18-7-6-15(21-2)10-16(17)18;19-10-12-3-4-15-13(6-12)14(9-18-15)16(20)7-11-2-1-5-17-8-11;11-6-7-1-2-9-8(5-7)3-4-10-9;1-6-3-2-4-7-5-6;2-1-3;/h4-9,11-12,24H,10,13H2,1-3H3;1,4-6,8-13H,7H2,2H3;1,4-12,20H,2H3;1-6,8-9,18-19H,7,10H2;1-5,10-11H,6H2;2-5H,1H3;;1H/p-1/b;15-11+;14-9+;;;;;.
What are the key properties of tert-butyl 5-(hydroxymethyl)-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate;carbon dioxide;1-[5-(hydroxymethyl)-1H-indol-3-yl]-2-pyridin-3-ylethanone;1H-indol-5-ylmethanol;3-[(E)-2-(6-methoxy-3H-inden-1-yl)but-1-en-3-ynyl]pyridine;5-methoxy-3-[(E)-1-pyridin-3-ylbut-1-en-3-yn-2-yl]-1H-indole;3-methylpyridine;chloride?
tert-butyl 5-(hydroxymethyl)-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate;carbon dioxide;1-[5-(hydroxymethyl)-1H-indol-3-yl]-2-pyridin-3-ylethanone;1H-indol-5-ylmethanol;3-[(E)-2-(6-methoxy-3H-inden-1-yl)but-1-en-3-ynyl]pyridine;5-methoxy-3-[(E)-1-pyridin-3-ylbut-1-en-3-yn-2-yl]-1H-indole;3-methylpyridine;chloride has a molecular weight of 1500.14 g/mol, XLogP of 13.18, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(hydroxymethyl)-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate;carbon dioxide;1-[5-(hydroxymethyl)-1H-indol-3-yl]-2-pyridin-3-ylethanone;1H-indol-5-ylmethanol;3-[(E)-2-(6-methoxy-3H-inden-1-yl)but-1-en-3-ynyl]pyridine;5-methoxy-3-[(E)-1-pyridin-3-ylbut-1-en-3-yn-2-yl]-1H-indole;3-methylpyridine;chloride is sourced from PubChem (CID 160561763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).