(E)-3-(dimethylamino)-2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile

C22H27FN4O2 — CID 134448603

IUPAC(E)-3-(dimethylamino)-2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile
SMILESCC(C)N1CCC(Oc2cc3cc(C(=O)/C(C#N)=C/N(C)C)[nH]c3cc2F)CC1
InChIInChI=1S/C22H27FN4O2/c1-14(2)27-7-5-17(6-8-27)29-21-10-15-9-20(25-19(15)11-18(21)23)22(28)16(12-24)13-26(3)4/h9-11,13-14,17,25H,5-8H2,1-4H3/b16-13+
InChIKeyNFEKHDYVXBZUST-DTQAZKPQSA-N
MW398.48 g/mol
LogP3.71
Rot. Bonds6

About (E)-3-(dimethylamino)-2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile

(E)-3-(dimethylamino)-2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile (PubChem CID 134448603) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile
PubChem CID134448603
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name(E)-3-(dimethylamino)-2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile
SMILESCC(C)N1CCC(Oc2cc3cc(C(=O)/C(C#N)=C/N(C)C)[nH]c3cc2F)CC1
InChIInChI=1S/C22H27FN4O2/c1-14(2)27-7-5-17(6-8-27)29-21-10-15-9-20(25-19(15)11-18(21)23)22(28)16(12-24)13-26(3)4/h9-11,13-14,17,25H,5-8H2,1-4H3/b16-13+
InChIKeyNFEKHDYVXBZUST-DTQAZKPQSA-N
XLogP3.71
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-(dimethylamino)-2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile?
The IUPAC name of (E)-3-(dimethylamino)-2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile (CID 134448603) is (E)-3-(dimethylamino)-2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(dimethylamino)-2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(dimethylamino)-2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile is CC(C)N1CCC(Oc2cc3cc(C(=O)/C(C#N)=C/N(C)C)[nH]c3cc2F)CC1.
What is the InChIKey of (E)-3-(dimethylamino)-2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile?
The InChIKey is NFEKHDYVXBZUST-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-14(2)27-7-5-17(6-8-27)29-21-10-15-9-20(25-19(15)11-18(21)23)22(28)16(12-24)13-26(3)4/h9-11,13-14,17,25H,5-8H2,1-4H3/b16-13+.
What are the key properties of (E)-3-(dimethylamino)-2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile?
(E)-3-(dimethylamino)-2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile has a molecular weight of 398.48 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 134448603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).