(E)-3-[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide

C25H25BrN4O2S — CID 124540586

IUPAC(E)-3-[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C\c1cn(CC(=O)N2CCCCCC2)c2ccc(Br)cc12)C(=O)NCc1cccs1
InChIInChI=1S/C25H25BrN4O2S/c26-20-7-8-23-22(13-20)19(12-18(14-27)25(32)28-15-21-6-5-11-33-21)16-30(23)17-24(31)29-9-3-1-2-4-10-29/h5-8,11-13,16H,1-4,9-10,15,17H2,(H,28,32)/b18-12+
InChIKeyYJNKCPACEOEYQX-LDADJPATSA-N
MW525.47 g/mol
LogP5.09
Rot. Bonds6

About (E)-3-[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-3-[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 124540586) has the molecular formula C25H25BrN4O2S and a molecular weight of 525.47 g/mol. Its IUPAC name is (E)-3-[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID124540586
Molecular FormulaC25H25BrN4O2S
Molecular Weight525.47 g/mol
Exact Mass524.09
IUPAC Name(E)-3-[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C\c1cn(CC(=O)N2CCCCCC2)c2ccc(Br)cc12)C(=O)NCc1cccs1
InChIInChI=1S/C25H25BrN4O2S/c26-20-7-8-23-22(13-20)19(12-18(14-27)25(32)28-15-21-6-5-11-33-21)16-30(23)17-24(31)29-9-3-1-2-4-10-29/h5-8,11-13,16H,1-4,9-10,15,17H2,(H,28,32)/b18-12+
InChIKeyYJNKCPACEOEYQX-LDADJPATSA-N
XLogP5.09
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.47
LogP ≤ 55.09
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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Related Compounds

(E)-3-[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 124540588
(E)-3-[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 126213817
(E)-2-cyano-N-(oxolan-2-ylmethyl)-3-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]prop-2-enamide
CID 21234357
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-2-oxo-N-(thiophen-2-ylmethyl)acetamide
CID 18562402
(E)-2-cyano-N-cycloheptyl-3-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]prop-2-enamide
CID 21234359
(Z)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 1073628
2-(5-bromo-3-methylindol-1-yl)-1-pyrrolidin-1-ylethanone
CID 59397812
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 94851061
(E)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide
CID 21234339
2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxo-N-(thiophen-2-ylmethyl)acetamide
CID 4278105
(Z)-N-(2-chlorophenyl)-2-cyano-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide
CID 1279041
4-(azepan-1-yl)-4-oxo-N-(thiophen-2-ylmethyl)butanamide
CID 3981931

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 124540586) is (E)-3-[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide is N#C/C(=C\c1cn(CC(=O)N2CCCCCC2)c2ccc(Br)cc12)C(=O)NCc1cccs1.
What is the InChIKey of (E)-3-[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is YJNKCPACEOEYQX-LDADJPATSA-N. The full InChI is InChI=1S/C25H25BrN4O2S/c26-20-7-8-23-22(13-20)19(12-18(14-27)25(32)28-15-21-6-5-11-33-21)16-30(23)17-24(31)29-9-3-1-2-4-10-29/h5-8,11-13,16H,1-4,9-10,15,17H2,(H,28,32)/b18-12+.
What are the key properties of (E)-3-[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-3-[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 525.47 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 124540586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).