(E)-2-[6-bromo-5-(difluoromethoxy)-1H-indole-2-carbonyl]-3-(methylamino)prop-2-enenitrile

C14H10BrF2N3O2 — CID 145211730

IUPAC(E)-2-[6-bromo-5-(difluoromethoxy)-1H-indole-2-carbonyl]-3-(methylamino)prop-2-enenitrile
SMILESCN/C=C(\C#N)C(=O)c1cc2cc(OC(F)F)c(Br)cc2[nH]1
InChIInChI=1S/C14H10BrF2N3O2/c1-19-6-8(5-18)13(21)11-2-7-3-12(22-14(16)17)9(15)4-10(7)20-11/h2-4,6,14,19-20H,1H3/b8-6+
InChIKeyUJPREJDCHUDUOP-SOFGYWHQSA-N
MW370.15 g/mol
LogP3.34
Rot. Bonds5

About (E)-2-[6-bromo-5-(difluoromethoxy)-1H-indole-2-carbonyl]-3-(methylamino)prop-2-enenitrile

(E)-2-[6-bromo-5-(difluoromethoxy)-1H-indole-2-carbonyl]-3-(methylamino)prop-2-enenitrile (PubChem CID 145211730) has the molecular formula C14H10BrF2N3O2 and a molecular weight of 370.15 g/mol. Its IUPAC name is (E)-2-[6-bromo-5-(difluoromethoxy)-1H-indole-2-carbonyl]-3-(methylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[6-bromo-5-(difluoromethoxy)-1H-indole-2-carbonyl]-3-(methylamino)prop-2-enenitrile
PubChem CID145211730
Molecular FormulaC14H10BrF2N3O2
Molecular Weight370.15 g/mol
Exact Mass368.99
IUPAC Name(E)-2-[6-bromo-5-(difluoromethoxy)-1H-indole-2-carbonyl]-3-(methylamino)prop-2-enenitrile
SMILESCN/C=C(\C#N)C(=O)c1cc2cc(OC(F)F)c(Br)cc2[nH]1
InChIInChI=1S/C14H10BrF2N3O2/c1-19-6-8(5-18)13(21)11-2-7-3-12(22-14(16)17)9(15)4-10(7)20-11/h2-4,6,14,19-20H,1H3/b8-6+
InChIKeyUJPREJDCHUDUOP-SOFGYWHQSA-N
XLogP3.34
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.15
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-2-[6-bromo-5-(difluoromethoxy)-1H-indole-2-carbonyl]-3-(methylamino)prop-2-enenitrile?
The IUPAC name of (E)-2-[6-bromo-5-(difluoromethoxy)-1H-indole-2-carbonyl]-3-(methylamino)prop-2-enenitrile (CID 145211730) is (E)-2-[6-bromo-5-(difluoromethoxy)-1H-indole-2-carbonyl]-3-(methylamino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[6-bromo-5-(difluoromethoxy)-1H-indole-2-carbonyl]-3-(methylamino)prop-2-enenitrile?
The canonical SMILES for (E)-2-[6-bromo-5-(difluoromethoxy)-1H-indole-2-carbonyl]-3-(methylamino)prop-2-enenitrile is CN/C=C(\C#N)C(=O)c1cc2cc(OC(F)F)c(Br)cc2[nH]1.
What is the InChIKey of (E)-2-[6-bromo-5-(difluoromethoxy)-1H-indole-2-carbonyl]-3-(methylamino)prop-2-enenitrile?
The InChIKey is UJPREJDCHUDUOP-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H10BrF2N3O2/c1-19-6-8(5-18)13(21)11-2-7-3-12(22-14(16)17)9(15)4-10(7)20-11/h2-4,6,14,19-20H,1H3/b8-6+.
What are the key properties of (E)-2-[6-bromo-5-(difluoromethoxy)-1H-indole-2-carbonyl]-3-(methylamino)prop-2-enenitrile?
(E)-2-[6-bromo-5-(difluoromethoxy)-1H-indole-2-carbonyl]-3-(methylamino)prop-2-enenitrile has a molecular weight of 370.15 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[6-bromo-5-(difluoromethoxy)-1H-indole-2-carbonyl]-3-(methylamino)prop-2-enenitrile is sourced from PubChem (CID 145211730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).