(E)-3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

C24H21ClFN3O2 — CID 126212174

IUPAC(E)-3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESN#C/C(=C\c1cn(Cc2c(F)cccc2Cl)c2ccccc12)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C24H21ClFN3O2/c25-21-7-3-8-22(26)20(21)15-29-14-17(19-6-1-2-9-23(19)29)11-16(12-27)24(30)28-13-18-5-4-10-31-18/h1-3,6-9,11,14,18H,4-5,10,13,15H2,(H,28,30)/b16-11+/t18-/m1/s1
InChIKeySDEGVJNTPRAFIH-QIPHDZALSA-N
MW437.90 g/mol
LogP4.68
Rot. Bonds6

About (E)-3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

(E)-3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 126212174) has the molecular formula C24H21ClFN3O2 and a molecular weight of 437.90 g/mol. Its IUPAC name is (E)-3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID126212174
Molecular FormulaC24H21ClFN3O2
Molecular Weight437.90 g/mol
Exact Mass437.13
IUPAC Name(E)-3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESN#C/C(=C\c1cn(Cc2c(F)cccc2Cl)c2ccccc12)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C24H21ClFN3O2/c25-21-7-3-8-22(26)20(21)15-29-14-17(19-6-1-2-9-23(19)29)11-16(12-27)24(30)28-13-18-5-4-10-31-18/h1-3,6-9,11,14,18H,4-5,10,13,15H2,(H,28,30)/b16-11+/t18-/m1/s1
InChIKeySDEGVJNTPRAFIH-QIPHDZALSA-N
XLogP4.68
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.90
LogP ≤ 54.68
H-Bond Donors ≤ 51
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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Related Compounds

(E)-3-[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 1132187
(E)-2-cyano-N-(oxolan-2-ylmethyl)-3-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]prop-2-enamide
CID 21234357
(E)-2-cyano-3-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 126203297
(Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
CID 1132198
(E)-2-cyano-3-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 126207424
(E)-2-cyano-3-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27868432
(E)-2-cyano-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 40502977
2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3143624
(E)-2-cyano-3-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 126211827
2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 5292419
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27527072
(E)-2-cyano-N-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 1146055

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (CID 126212174) is (E)-3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is N#C/C(=C\c1cn(Cc2c(F)cccc2Cl)c2ccccc12)C(=O)NC[C@H]1CCCO1.
What is the InChIKey of (E)-3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is SDEGVJNTPRAFIH-QIPHDZALSA-N. The full InChI is InChI=1S/C24H21ClFN3O2/c25-21-7-3-8-22(26)20(21)15-29-14-17(19-6-1-2-9-23(19)29)11-16(12-27)24(30)28-13-18-5-4-10-31-18/h1-3,6-9,11,14,18H,4-5,10,13,15H2,(H,28,30)/b16-11+/t18-/m1/s1.
What are the key properties of (E)-3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
(E)-3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 437.90 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 126212174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).