tert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-carboxylate;6-fluoropyridine-3-carbaldehyde;(Z)-3-(6-fluoro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile

C39H34F2N6O5 — CID 159828299

IUPACtert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-carboxylate;6-fluoropyridine-3-carbaldehyde;(Z)-3-(6-fluoro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile
SMILESCC(C)(C)OC(=O)n1cc(CC#N)c2cc(CO)ccc21.COc1ccc2[nH]cc(/C(C#N)=C/c3ccc(F)nc3)c2c1.O=Cc1ccc(F)nc1
InChIInChI=1S/C17H12FN3O.C16H18N2O3.C6H4FNO/c1-22-13-3-4-16-14(7-13)15(10-20-16)12(8-19)6-11-2-5-17(18)21-9-11;1-16(2,3)21-15(20)18-9-12(6-7-17)13-8-11(10-19)4-5-14(13)18;7-6-2-1-5(4-9)3-8-6/h2-7,9-10,20H,1H3;4-5,8-9,19H,6,10H2,1-3H3;1-4H/b12-6+;;
InChIKeyNNDAYRDBRDWNAT-HTFHIHPASA-N
MW704.73 g/mol
LogP7.79
Rot. Bonds6

About tert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-carboxylate;6-fluoropyridine-3-carbaldehyde;(Z)-3-(6-fluoro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile

tert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-carboxylate;6-fluoropyridine-3-carbaldehyde;(Z)-3-(6-fluoro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile (PubChem CID 159828299) has the molecular formula C39H34F2N6O5 and a molecular weight of 704.73 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-carboxylate;6-fluoropyridine-3-carbaldehyde;(Z)-3-(6-fluoro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Nametert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-carboxylate;6-fluoropyridine-3-carbaldehyde;(Z)-3-(6-fluoro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile
PubChem CID159828299
Molecular FormulaC39H34F2N6O5
Molecular Weight704.73 g/mol
Exact Mass704.26
IUPAC Nametert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-carboxylate;6-fluoropyridine-3-carbaldehyde;(Z)-3-(6-fluoro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile
SMILESCC(C)(C)OC(=O)n1cc(CC#N)c2cc(CO)ccc21.COc1ccc2[nH]cc(/C(C#N)=C/c3ccc(F)nc3)c2c1.O=Cc1ccc(F)nc1
InChIInChI=1S/C17H12FN3O.C16H18N2O3.C6H4FNO/c1-22-13-3-4-16-14(7-13)15(10-20-16)12(8-19)6-11-2-5-17(18)21-9-11;1-16(2,3)21-15(20)18-9-12(6-7-17)13-8-11(10-19)4-5-14(13)18;7-6-2-1-5(4-9)3-8-6/h2-7,9-10,20H,1H3;4-5,8-9,19H,6,10H2,1-3H3;1-4H/b12-6+;;
InChIKeyNNDAYRDBRDWNAT-HTFHIHPASA-N
XLogP7.79
TPSA166.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.73
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-carboxylate;6-fluoropyridine-3-carbaldehyde;(Z)-3-(6-fluoro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile?
The IUPAC name of tert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-carboxylate;6-fluoropyridine-3-carbaldehyde;(Z)-3-(6-fluoro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile (CID 159828299) is tert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-carboxylate;6-fluoropyridine-3-carbaldehyde;(Z)-3-(6-fluoro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile.
What is the SMILES notation for tert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-carboxylate;6-fluoropyridine-3-carbaldehyde;(Z)-3-(6-fluoro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile?
The canonical SMILES for tert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-carboxylate;6-fluoropyridine-3-carbaldehyde;(Z)-3-(6-fluoro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile is CC(C)(C)OC(=O)n1cc(CC#N)c2cc(CO)ccc21.COc1ccc2[nH]cc(/C(C#N)=C/c3ccc(F)nc3)c2c1.O=Cc1ccc(F)nc1.
What is the InChIKey of tert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-carboxylate;6-fluoropyridine-3-carbaldehyde;(Z)-3-(6-fluoro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile?
The InChIKey is NNDAYRDBRDWNAT-HTFHIHPASA-N. The full InChI is InChI=1S/C17H12FN3O.C16H18N2O3.C6H4FNO/c1-22-13-3-4-16-14(7-13)15(10-20-16)12(8-19)6-11-2-5-17(18)21-9-11;1-16(2,3)21-15(20)18-9-12(6-7-17)13-8-11(10-19)4-5-14(13)18;7-6-2-1-5(4-9)3-8-6/h2-7,9-10,20H,1H3;4-5,8-9,19H,6,10H2,1-3H3;1-4H/b12-6+;;.
What are the key properties of tert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-carboxylate;6-fluoropyridine-3-carbaldehyde;(Z)-3-(6-fluoro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile?
tert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-carboxylate;6-fluoropyridine-3-carbaldehyde;(Z)-3-(6-fluoro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile has a molecular weight of 704.73 g/mol, XLogP of 7.79, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-carboxylate;6-fluoropyridine-3-carbaldehyde;(Z)-3-(6-fluoro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 159828299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).