(E)-3-(dimethylamino)-2-[5-(3-fluoropropoxy)-1H-indole-2-carbonyl]prop-2-enenitrile

C17H18FN3O2 — CID 145211687

IUPAC(E)-3-(dimethylamino)-2-[5-(3-fluoropropoxy)-1H-indole-2-carbonyl]prop-2-enenitrile
SMILESCN(C)/C=C(\C#N)C(=O)c1cc2cc(OCCCF)ccc2[nH]1
InChIInChI=1S/C17H18FN3O2/c1-21(2)11-13(10-19)17(22)16-9-12-8-14(23-7-3-6-18)4-5-15(12)20-16/h4-5,8-9,11,20H,3,6-7H2,1-2H3/b13-11+
InChIKeyLFJOMHRFHNVWHX-ACCUITESSA-N
MW315.35 g/mol
LogP3.06
Rot. Bonds7

About (E)-3-(dimethylamino)-2-[5-(3-fluoropropoxy)-1H-indole-2-carbonyl]prop-2-enenitrile

(E)-3-(dimethylamino)-2-[5-(3-fluoropropoxy)-1H-indole-2-carbonyl]prop-2-enenitrile (PubChem CID 145211687) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-[5-(3-fluoropropoxy)-1H-indole-2-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-[5-(3-fluoropropoxy)-1H-indole-2-carbonyl]prop-2-enenitrile
PubChem CID145211687
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name(E)-3-(dimethylamino)-2-[5-(3-fluoropropoxy)-1H-indole-2-carbonyl]prop-2-enenitrile
SMILESCN(C)/C=C(\C#N)C(=O)c1cc2cc(OCCCF)ccc2[nH]1
InChIInChI=1S/C17H18FN3O2/c1-21(2)11-13(10-19)17(22)16-9-12-8-14(23-7-3-6-18)4-5-15(12)20-16/h4-5,8-9,11,20H,3,6-7H2,1-2H3/b13-11+
InChIKeyLFJOMHRFHNVWHX-ACCUITESSA-N
XLogP3.06
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-[5-(3-fluoropropoxy)-1H-indole-2-carbonyl]prop-2-enenitrile?
The IUPAC name of (E)-3-(dimethylamino)-2-[5-(3-fluoropropoxy)-1H-indole-2-carbonyl]prop-2-enenitrile (CID 145211687) is (E)-3-(dimethylamino)-2-[5-(3-fluoropropoxy)-1H-indole-2-carbonyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(dimethylamino)-2-[5-(3-fluoropropoxy)-1H-indole-2-carbonyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(dimethylamino)-2-[5-(3-fluoropropoxy)-1H-indole-2-carbonyl]prop-2-enenitrile is CN(C)/C=C(\C#N)C(=O)c1cc2cc(OCCCF)ccc2[nH]1.
What is the InChIKey of (E)-3-(dimethylamino)-2-[5-(3-fluoropropoxy)-1H-indole-2-carbonyl]prop-2-enenitrile?
The InChIKey is LFJOMHRFHNVWHX-ACCUITESSA-N. The full InChI is InChI=1S/C17H18FN3O2/c1-21(2)11-13(10-19)17(22)16-9-12-8-14(23-7-3-6-18)4-5-15(12)20-16/h4-5,8-9,11,20H,3,6-7H2,1-2H3/b13-11+.
What are the key properties of (E)-3-(dimethylamino)-2-[5-(3-fluoropropoxy)-1H-indole-2-carbonyl]prop-2-enenitrile?
(E)-3-(dimethylamino)-2-[5-(3-fluoropropoxy)-1H-indole-2-carbonyl]prop-2-enenitrile has a molecular weight of 315.35 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-[5-(3-fluoropropoxy)-1H-indole-2-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 145211687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).